GENERAL INFO

Title: 000076035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -618.687137686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4999 -2.7481 -1.7674 3.5952

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6071 -92.5404 -93.5628 1.6141 -0.1885 -1.2015

JOB |

Energies

Energy Value Units
SCF Done: -618.687100020 Eh
Zero-point correction 0.282785 Eh
Thermal correction to Energy 0.296278 Eh
Thermal correction to Enthalpy 0.297222 Eh
Thermal correction to Gibbs Free Energy 0.241558 Eh
Sum of electronic and zero-point Energies -618.404315 Eh
Sum of electronic and thermal Energies -618.390822 Eh
Sum of electronic and thermal Enthalpies -618.389878 Eh
Sum of electronic and thermal Free Energies -618.445542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5711 -3.1748 0.6146 3.5952

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3083 -94.2453 -92.0339 1.3653 -0.5428 -0.4200

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