GENERAL INFO

Title: 000135979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10
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: -272.198756450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3850 -0.1015 -0.1055 0.4118

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0021 -44.2441 -42.2743 -0.3411 0.3730 -1.0858

JOB |

Energies

Energy Value Units
SCF Done: -272.198705209 Eh
Zero-point correction 0.147305 Eh
Thermal correction to Energy 0.153187 Eh
Thermal correction to Enthalpy 0.154131 Eh
Thermal correction to Gibbs Free Energy 0.118286 Eh
Sum of electronic and zero-point Energies -272.051400 Eh
Sum of electronic and thermal Energies -272.045518 Eh
Sum of electronic and thermal Enthalpies -272.044574 Eh
Sum of electronic and thermal Free Energies -272.080420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3695 -0.1478 0.1066 0.4120

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1457 -44.0769 -42.3423 0.5988 0.2486 1.1862

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