GENERAL INFO

Title: 000012800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10534
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: -468.636192566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1544 0.0000 0.1544

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8810 -76.1056 -75.4816 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -468.636192565 Eh
Zero-point correction 0.292309 Eh
Thermal correction to Energy 0.302692 Eh
Thermal correction to Enthalpy 0.303636 Eh
Thermal correction to Gibbs Free Energy 0.258292 Eh
Sum of electronic and zero-point Energies -468.343884 Eh
Sum of electronic and thermal Energies -468.333501 Eh
Sum of electronic and thermal Enthalpies -468.332556 Eh
Sum of electronic and thermal Free Energies -468.377901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1544 0.0000 0.1544

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8810 -76.0963 -75.4816 0.0000 0.0000 0.0000

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