GENERAL INFO

Title: 000140578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20
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: -468.625200196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0551 0.0000 0.0000 0.0551

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1039 -76.2064 -75.5066 0.0000 -0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -468.625200193 Eh
Zero-point correction 0.293726 Eh
Thermal correction to Energy 0.303781 Eh
Thermal correction to Enthalpy 0.304725 Eh
Thermal correction to Gibbs Free Energy 0.259930 Eh
Sum of electronic and zero-point Energies -468.331474 Eh
Sum of electronic and thermal Energies -468.321419 Eh
Sum of electronic and thermal Enthalpies -468.320475 Eh
Sum of electronic and thermal Free Energies -468.365270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0551 0.0000 0.0000 0.0551

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0996 -76.2064 -75.5066 0.0000 -0.0001 0.0000

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