GENERAL INFO

Title: 000137072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71290
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: -273.500875754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2433 -0.3401 0.0817 0.4261

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1257 -44.1009 -41.5888 1.7169 0.5477 -0.0897

JOB |

Energies

Energy Value Units
SCF Done: -273.500868977 Eh
Zero-point correction 0.166596 Eh
Thermal correction to Energy 0.175610 Eh
Thermal correction to Enthalpy 0.176554 Eh
Thermal correction to Gibbs Free Energy 0.132153 Eh
Sum of electronic and zero-point Energies -273.334273 Eh
Sum of electronic and thermal Energies -273.325259 Eh
Sum of electronic and thermal Enthalpies -273.324315 Eh
Sum of electronic and thermal Free Energies -273.368716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2400 -0.3444 0.0735 0.4262

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0923 -44.1256 -41.6016 1.7368 0.6147 -0.1614

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