GENERAL INFO

Title: 000090375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -620.847339425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.1813 0.0002 0.1813

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5666 -90.4963 -102.9122 0.0001 -0.0002 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -620.847339425 Eh
Zero-point correction 0.310554 Eh
Thermal correction to Energy 0.324845 Eh
Thermal correction to Enthalpy 0.325790 Eh
Thermal correction to Gibbs Free Energy 0.270630 Eh
Sum of electronic and zero-point Energies -620.536785 Eh
Sum of electronic and thermal Energies -620.522494 Eh
Sum of electronic and thermal Enthalpies -620.521550 Eh
Sum of electronic and thermal Free Energies -620.576709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1813 0.0002 0.1813

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5666 -90.5254 -102.9122 0.0000 0.0002 0.0011

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