GENERAL INFO

Title: 000022170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22
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: -469.751492286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -0.3569 -0.1004 0.3707

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8967 -75.4419 -78.4072 -0.4236 1.4418 0.9225

JOB |

Energies

Energy Value Units
SCF Done: -469.751525512 Eh
Zero-point correction 0.306585 Eh
Thermal correction to Energy 0.322360 Eh
Thermal correction to Enthalpy 0.323304 Eh
Thermal correction to Gibbs Free Energy 0.261143 Eh
Sum of electronic and zero-point Energies -469.444940 Eh
Sum of electronic and thermal Energies -469.429166 Eh
Sum of electronic and thermal Enthalpies -469.428222 Eh
Sum of electronic and thermal Free Energies -469.490383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.0188 -0.3703 0.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8988 -78.6618 -75.1869 -1.4974 -0.0548 -0.1611

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