GENERAL INFO

Title: 000030175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20984
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: -273.496876742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0426 0.2382 -0.0216 0.2430

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6913 -43.3880 -45.1235 -0.6680 1.7457 -0.4016

JOB |

Energies

Energy Value Units
SCF Done: -273.496851718 Eh
Zero-point correction 0.167624 Eh
Thermal correction to Energy 0.176207 Eh
Thermal correction to Enthalpy 0.177151 Eh
Thermal correction to Gibbs Free Energy 0.134564 Eh
Sum of electronic and zero-point Energies -273.329228 Eh
Sum of electronic and thermal Energies -273.320645 Eh
Sum of electronic and thermal Enthalpies -273.319701 Eh
Sum of electronic and thermal Free Energies -273.362288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0590 0.2356 -0.0010 0.2429

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7555 -43.2233 -45.2377 -0.8749 1.6140 -0.3492

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