GENERAL INFO

Title: 000011572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7107
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: -273.536680802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2507 0.1830 -0.0690 0.3180

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2609 -42.7613 -45.4495 0.6370 0.0750 -0.3139

JOB |

Energies

Energy Value Units
SCF Done: -273.536700444 Eh
Zero-point correction 0.170723 Eh
Thermal correction to Energy 0.177829 Eh
Thermal correction to Enthalpy 0.178773 Eh
Thermal correction to Gibbs Free Energy 0.140074 Eh
Sum of electronic and zero-point Energies -273.365978 Eh
Sum of electronic and thermal Energies -273.358871 Eh
Sum of electronic and thermal Enthalpies -273.357927 Eh
Sum of electronic and thermal Free Energies -273.396626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2437 -0.1924 -0.0693 0.3182

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2532 -42.8147 -45.4517 0.7119 -0.0706 0.2954

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