GENERAL INFO

Title: /40 41_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474790
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H12BIN
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: -803.203700922 Eh

Spin

S^2

S**2 before annihilation = 0.7615

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0653 4.8688 -0.1668 8.5821

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9833 -96.4315 -99.0360 -7.0087 1.9466 2.3982

JOB |

Energies

Energy Value Units
SCF Done: -803.203700922 Eh
Zero-point correction 0.204650 Eh
Thermal correction to Energy 0.218375 Eh
Thermal correction to Enthalpy 0.219319 Eh
Thermal correction to Gibbs Free Energy 0.157977 Eh
Sum of electronic and zero-point Energies -802.999051 Eh
Sum of electronic and thermal Energies -802.985326 Eh
Sum of electronic and thermal Enthalpies -802.984382 Eh
Sum of electronic and thermal Free Energies -803.045724 Eh

Spin

S^2

S**2 before annihilation = 0.7615

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0653 4.8688 -0.1668 8.5821

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9834 -96.4315 -99.0360 -7.0087 1.9466 2.3982

JOB |

Energies

Energy Value Units
SCF Done: -803.751175111 Eh

Energy Value Units
HF -803.7511751 Eh

Spin

S^2

S**2 before annihilation = 0.7608

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0587 4.6815 -0.0886 8.4705

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7092 -96.7360 -99.5332 -7.5360 2.2525 2.4407

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