GENERAL INFO

Title: 000179133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -655.713202060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1076 -1.2909 0.0163 1.2955

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3951 -87.8811 -88.7449 -0.0601 1.4202 -0.7776

JOB |

Energies

Energy Value Units
SCF Done: -655.713192780 Eh
Zero-point correction 0.276447 Eh
Thermal correction to Energy 0.292711 Eh
Thermal correction to Enthalpy 0.293655 Eh
Thermal correction to Gibbs Free Energy 0.232406 Eh
Sum of electronic and zero-point Energies -655.436746 Eh
Sum of electronic and thermal Energies -655.420482 Eh
Sum of electronic and thermal Enthalpies -655.419538 Eh
Sum of electronic and thermal Free Energies -655.480786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1115 1.2873 -0.0914 1.2953

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4693 -87.9218 -88.5911 -0.0999 -1.4914 -0.8041

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