GENERAL INFO

Title: 000079095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51641
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: -273.529682116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1356 0.2116 -0.1150 0.2764

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6907 -43.4282 -45.2635 0.8004 0.4853 0.1148

JOB |

Energies

Energy Value Units
SCF Done: -273.529679808 Eh
Zero-point correction 0.170035 Eh
Thermal correction to Energy 0.177486 Eh
Thermal correction to Enthalpy 0.178430 Eh
Thermal correction to Gibbs Free Energy 0.138511 Eh
Sum of electronic and zero-point Energies -273.359645 Eh
Sum of electronic and thermal Energies -273.352194 Eh
Sum of electronic and thermal Enthalpies -273.351249 Eh
Sum of electronic and thermal Free Energies -273.391169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1336 -0.2140 0.1128 0.2763

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6922 -43.4679 -45.2646 -0.8257 -0.4761 0.1230

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