GENERAL INFO

Title: /134 134_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476909
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C6H9BN
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
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: -313.259176281 Eh

Spin

S^2

S**2 before annihilation = 0.7533

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6665 -0.0012 -4.1200 5.5152

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4632 -43.6032 -53.0536 0.0034 12.9094 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -313.259176281 Eh
Zero-point correction 0.140939 Eh
Thermal correction to Energy 0.148540 Eh
Thermal correction to Enthalpy 0.149485 Eh
Thermal correction to Gibbs Free Energy 0.107925 Eh
Sum of electronic and zero-point Energies -313.118237 Eh
Sum of electronic and thermal Energies -313.110636 Eh
Sum of electronic and thermal Enthalpies -313.109692 Eh
Sum of electronic and thermal Free Energies -313.151251 Eh

Spin

S^2

S**2 before annihilation = 0.7533

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6665 -0.0012 -4.1200 5.5152

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4632 -43.6032 -53.0536 0.0034 12.9094 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -313.596584312 Eh

Energy Value Units
HF -313.5965843 Eh

Spin

S^2

S**2 before annihilation = 0.7533

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6614 -0.0012 -3.8855 5.3388

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9224 -43.8167 -53.3959 0.0032 12.3806 -0.0004

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