GENERAL INFO

Title: 000138159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70410
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: -468.597537072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0602 0.0184 0.0806 0.1022

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0556 -74.4462 -75.7792 -0.1540 -0.5386 -0.4371

JOB |

Energies

Energy Value Units
SCF Done: -468.597535670 Eh
Zero-point correction 0.291560 Eh
Thermal correction to Energy 0.302463 Eh
Thermal correction to Enthalpy 0.303407 Eh
Thermal correction to Gibbs Free Energy 0.255263 Eh
Sum of electronic and zero-point Energies -468.305975 Eh
Sum of electronic and thermal Energies -468.295073 Eh
Sum of electronic and thermal Enthalpies -468.294129 Eh
Sum of electronic and thermal Free Energies -468.342273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0603 -0.0184 0.0805 0.1022

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0542 -74.4444 -75.7850 -0.1528 0.5351 0.4348

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