GENERAL INFO

Title: 000069813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49632
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: -273.504979937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6403 0.0680 0.0957 0.6510

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0311 -41.8577 -46.1074 0.7045 0.1358 0.6593

JOB |

Energies

Energy Value Units
SCF Done: -273.504981070 Eh
Zero-point correction 0.166286 Eh
Thermal correction to Energy 0.175472 Eh
Thermal correction to Enthalpy 0.176416 Eh
Thermal correction to Gibbs Free Energy 0.131610 Eh
Sum of electronic and zero-point Energies -273.338695 Eh
Sum of electronic and thermal Energies -273.329509 Eh
Sum of electronic and thermal Enthalpies -273.328565 Eh
Sum of electronic and thermal Free Energies -273.373371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6395 0.0810 0.0916 0.6511

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1216 -41.7798 -46.1738 0.6623 0.0870 0.3733

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