GENERAL INFO

Title: 000139692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74251
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: -273.512732934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0137 0.0090 0.1046 0.1059

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7735 -43.0917 -47.6165 -0.2078 -1.6539 0.6546

JOB |

Energies

Energy Value Units
SCF Done: -273.512738918 Eh
Zero-point correction 0.167782 Eh
Thermal correction to Energy 0.176266 Eh
Thermal correction to Enthalpy 0.177210 Eh
Thermal correction to Gibbs Free Energy 0.135351 Eh
Sum of electronic and zero-point Energies -273.344957 Eh
Sum of electronic and thermal Energies -273.336473 Eh
Sum of electronic and thermal Enthalpies -273.335529 Eh
Sum of electronic and thermal Free Energies -273.377388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0102 0.0046 0.1052 0.1058

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6686 -43.1892 -47.6297 0.0178 -1.5831 0.7263

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