GENERAL INFO

Title: 000106135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -694.979167250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0591 3.1716 0.0777 3.1731

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3753 -90.2445 -100.7859 10.5912 1.5176 2.3787

JOB |

Energies

Energy Value Units
SCF Done: -694.979164477 Eh
Zero-point correction 0.304170 Eh
Thermal correction to Energy 0.322120 Eh
Thermal correction to Enthalpy 0.323064 Eh
Thermal correction to Gibbs Free Energy 0.259727 Eh
Sum of electronic and zero-point Energies -694.674994 Eh
Sum of electronic and thermal Energies -694.657045 Eh
Sum of electronic and thermal Enthalpies -694.656101 Eh
Sum of electronic and thermal Free Energies -694.719437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6200 3.1079 0.1623 3.1733

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8260 -94.1340 -101.0767 -9.5693 0.3093 -0.5772

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