GENERAL INFO

Title: 000107400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -271.057425423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0204 -0.2487 -0.0142 1.0504

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.8424 -38.7186 -46.2612 0.6159 0.0179 0.3279

JOB |

Energies

Energy Value Units
SCF Done: -271.057426411 Eh
Zero-point correction 0.120570 Eh
Thermal correction to Energy 0.129044 Eh
Thermal correction to Enthalpy 0.129988 Eh
Thermal correction to Gibbs Free Energy 0.087280 Eh
Sum of electronic and zero-point Energies -270.936856 Eh
Sum of electronic and thermal Energies -270.928382 Eh
Sum of electronic and thermal Enthalpies -270.927438 Eh
Sum of electronic and thermal Free Energies -270.970147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0187 0.2558 -0.0026 1.0503

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.0584 -38.7323 -46.2754 0.5691 0.0028 0.0080

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