GENERAL INFO

Title: 000136572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69494
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: -273.502709511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1609 0.1266 -0.2698 0.3387

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2421 -44.3781 -44.0593 -0.2763 0.3887 -0.9781

JOB |

Energies

Energy Value Units
SCF Done: -273.502700184 Eh
Zero-point correction 0.166587 Eh
Thermal correction to Energy 0.175424 Eh
Thermal correction to Enthalpy 0.176369 Eh
Thermal correction to Gibbs Free Energy 0.133284 Eh
Sum of electronic and zero-point Energies -273.336113 Eh
Sum of electronic and thermal Energies -273.327276 Eh
Sum of electronic and thermal Enthalpies -273.326332 Eh
Sum of electronic and thermal Free Energies -273.369417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1865 -0.1193 0.2564 0.3387

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1168 -44.3701 -44.2093 0.4335 -0.5219 -0.9193

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