GENERAL INFO

Title: 000075426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49061
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: -273.487230621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6541 0.0946 0.0987 0.6682

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3095 -43.8751 -44.9916 -1.5839 1.0491 -0.6931

JOB |

Energies

Energy Value Units
SCF Done: -273.487232025 Eh
Zero-point correction 0.166383 Eh
Thermal correction to Energy 0.175509 Eh
Thermal correction to Enthalpy 0.176453 Eh
Thermal correction to Gibbs Free Energy 0.131954 Eh
Sum of electronic and zero-point Energies -273.320849 Eh
Sum of electronic and thermal Energies -273.311723 Eh
Sum of electronic and thermal Enthalpies -273.310779 Eh
Sum of electronic and thermal Free Energies -273.355278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6546 -0.0925 -0.0974 0.6682

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5165 -43.9064 -44.9727 1.5703 -1.0923 -0.7007

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