GENERAL INFO

Title: 000138299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -621.812681119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1513 -0.1585 -0.0412 0.2229

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6602 -101.9139 -95.5052 4.3473 8.5098 3.3587

JOB |

Energies

Energy Value Units
SCF Done: -621.812748460 Eh
Zero-point correction 0.325746 Eh
Thermal correction to Energy 0.345428 Eh
Thermal correction to Enthalpy 0.346373 Eh
Thermal correction to Gibbs Free Energy 0.275664 Eh
Sum of electronic and zero-point Energies -621.487002 Eh
Sum of electronic and thermal Energies -621.467320 Eh
Sum of electronic and thermal Enthalpies -621.466376 Eh
Sum of electronic and thermal Free Energies -621.537084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1634 -0.1435 -0.0493 0.2230

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6829 -100.7701 -96.6001 6.0403 7.5466 3.9071

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