GENERAL INFO

Title: /62 62_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475326
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H11BN
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD UPBE1PBE UM062X - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -428.753512978 Eh

Spin

S^2

S**2 before annihilation = 0.7884

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6509 0.0002 -0.0077 0.6510

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1434 -59.9980 -66.6841 0.0004 0.2387 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -428.753512978 Eh
Zero-point correction 0.184332 Eh
Thermal correction to Energy 0.193159 Eh
Thermal correction to Enthalpy 0.194103 Eh
Thermal correction to Gibbs Free Energy 0.149626 Eh
Sum of electronic and zero-point Energies -428.569181 Eh
Sum of electronic and thermal Energies -428.560354 Eh
Sum of electronic and thermal Enthalpies -428.559410 Eh
Sum of electronic and thermal Free Energies -428.603887 Eh

Spin

S^2

S**2 before annihilation = 0.7884

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6509 0.0002 -0.0077 0.6510

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1434 -59.9980 -66.6841 0.0004 0.2387 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -429.203122091 Eh

Energy Value Units
HF -429.2031221 Eh

Spin

S^2

S**2 before annihilation = 0.7867

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7857 0.0001 0.0010 0.7857

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4815 -60.2111 -66.8598 0.0003 0.2830 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -428.850461104 Eh

Energy Value Units
HF -428.8504611 Eh

Spin

S^2

S**2 before annihilation = 0.7834

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5871 0.0002 -0.0054 0.5871

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5564 -60.2204 -66.9570 0.0003 0.2820 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -429.156156874 Eh

Energy Value Units
HF -429.1561569 Eh

Spin

S^2

S**2 before annihilation = 0.7716

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6836 0.0002 -0.0015 0.6836

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9887 -60.6050 -67.6130 0.0003 0.2834 -0.0011

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