GENERAL INFO

Title: 000219357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10
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: -272.325827803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8492 0.3292 0.1301 0.9200

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0702 -40.5077 -45.8262 -0.0578 0.4297 0.6520

JOB |

Energies

Energy Value Units
SCF Done: -272.325848715 Eh
Zero-point correction 0.148360 Eh
Thermal correction to Energy 0.154789 Eh
Thermal correction to Enthalpy 0.155733 Eh
Thermal correction to Gibbs Free Energy 0.118356 Eh
Sum of electronic and zero-point Energies -272.177489 Eh
Sum of electronic and thermal Energies -272.171060 Eh
Sum of electronic and thermal Enthalpies -272.170116 Eh
Sum of electronic and thermal Free Energies -272.207493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8541 -0.3196 0.1217 0.9200

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1208 -40.5163 -45.8481 -0.0926 -0.4285 -0.5476

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