GENERAL INFO

Title: 000086014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53856
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: -273.536681723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1147 0.2634 0.0685 0.2954

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9058 -44.0164 -45.0322 -0.0777 -0.2391 0.8961

JOB |

Energies

Energy Value Units
SCF Done: -273.536689776 Eh
Zero-point correction 0.169478 Eh
Thermal correction to Energy 0.177267 Eh
Thermal correction to Enthalpy 0.178211 Eh
Thermal correction to Gibbs Free Energy 0.137830 Eh
Sum of electronic and zero-point Energies -273.367212 Eh
Sum of electronic and thermal Energies -273.359423 Eh
Sum of electronic and thermal Enthalpies -273.358479 Eh
Sum of electronic and thermal Free Energies -273.398859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1237 0.2585 0.0715 0.2954

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9064 -44.0650 -45.0114 -0.0241 -0.2743 0.8960

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