GENERAL INFO

Title: 000009233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12
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: -273.547870062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0445 0.0445

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2472 -44.7048 -44.1302 -0.0002 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -273.547870065 Eh
Zero-point correction 0.173879 Eh
Thermal correction to Energy 0.179582 Eh
Thermal correction to Enthalpy 0.180527 Eh
Thermal correction to Gibbs Free Energy 0.144789 Eh
Sum of electronic and zero-point Energies -273.373991 Eh
Sum of electronic and thermal Energies -273.368288 Eh
Sum of electronic and thermal Enthalpies -273.367343 Eh
Sum of electronic and thermal Free Energies -273.403081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0445 0.0445

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2472 -44.7048 -44.1292 0.0001 0.0000 -0.0001

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