GENERAL INFO

Title: 000089479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 O 2
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: -696.236551796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8612 0.0886 4.7845 5.1345

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5722 -95.2674 -105.7654 -0.3354 8.8822 1.8002

JOB |

Energies

Energy Value Units
SCF Done: -696.236532172 Eh
Zero-point correction 0.332985 Eh
Thermal correction to Energy 0.348115 Eh
Thermal correction to Enthalpy 0.349059 Eh
Thermal correction to Gibbs Free Energy 0.293163 Eh
Sum of electronic and zero-point Energies -695.903547 Eh
Sum of electronic and thermal Energies -695.888417 Eh
Sum of electronic and thermal Enthalpies -695.887473 Eh
Sum of electronic and thermal Free Energies -695.943369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7934 0.0558 -4.8108 5.1345

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4310 -95.2846 -106.1342 0.4204 8.9391 -2.0579

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