GENERAL INFO

Title: 000143908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77580
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: -468.591548523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1717 -0.2025 -0.1041 0.2851

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3663 -75.6986 -76.0674 0.1595 0.0967 1.0350

JOB |

Energies

Energy Value Units
SCF Done: -468.591428454 Eh
Zero-point correction 0.287090 Eh
Thermal correction to Energy 0.300001 Eh
Thermal correction to Enthalpy 0.300945 Eh
Thermal correction to Gibbs Free Energy 0.249793 Eh
Sum of electronic and zero-point Energies -468.304338 Eh
Sum of electronic and thermal Energies -468.291427 Eh
Sum of electronic and thermal Enthalpies -468.290483 Eh
Sum of electronic and thermal Free Energies -468.341636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1705 -0.2118 0.0852 0.2849

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3705 -75.4987 -76.2647 -0.1648 0.0846 -0.9785

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