GENERAL INFO

Title: 000137448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71010
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: -273.535356874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0842 -0.3417 -0.0742 0.3597

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1409 -43.3263 -44.9120 -0.4034 0.1188 0.0097

JOB |

Energies

Energy Value Units
SCF Done: -273.535360042 Eh
Zero-point correction 0.170154 Eh
Thermal correction to Energy 0.177732 Eh
Thermal correction to Enthalpy 0.178676 Eh
Thermal correction to Gibbs Free Energy 0.138406 Eh
Sum of electronic and zero-point Energies -273.365206 Eh
Sum of electronic and thermal Energies -273.357628 Eh
Sum of electronic and thermal Enthalpies -273.356684 Eh
Sum of electronic and thermal Free Energies -273.396954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0797 -0.3428 0.0744 0.3597

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1571 -43.3136 -44.9113 0.3934 0.1206 -0.0112

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