GENERAL INFO

Title: 000104572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 O 1
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: -697.188929541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0426 -1.1705 -0.0809 1.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7899 -93.7202 -106.6707 -7.1689 -0.4247 0.7261

JOB |

Energies

Energy Value Units
SCF Done: -697.188931146 Eh
Zero-point correction 0.339226 Eh
Thermal correction to Energy 0.355151 Eh
Thermal correction to Enthalpy 0.356095 Eh
Thermal correction to Gibbs Free Energy 0.297765 Eh
Sum of electronic and zero-point Energies -696.849706 Eh
Sum of electronic and thermal Energies -696.833780 Eh
Sum of electronic and thermal Enthalpies -696.832836 Eh
Sum of electronic and thermal Free Energies -696.891166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0608 -1.1550 0.0703 1.5698

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1587 -93.3789 -106.6915 7.0469 -0.3204 -0.5228

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