GENERAL INFO

Title: 000252742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22O2
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: -696.197257047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6337 0.4157 1.0608 2.8696

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7460 -92.3991 -99.1027 7.1224 0.3767 -1.4356

JOB |

Energies

Energy Value Units
SCF Done: -696.197228730 Eh
Zero-point correction 0.327166 Eh
Thermal correction to Energy 0.345901 Eh
Thermal correction to Enthalpy 0.346845 Eh
Thermal correction to Gibbs Free Energy 0.282182 Eh
Sum of electronic and zero-point Energies -695.870063 Eh
Sum of electronic and thermal Energies -695.851327 Eh
Sum of electronic and thermal Enthalpies -695.850383 Eh
Sum of electronic and thermal Free Energies -695.915047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6158 0.2412 1.1554 2.8698

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5734 -92.4056 -99.3077 7.0101 1.2808 -0.5114

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