GENERAL INFO

Title: 000080585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50566
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: -695.025896007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7109 0.1402 -1.4003 1.5767

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5973 -90.1137 -99.4119 2.1127 -10.0575 -2.1954

JOB |

Energies

Energy Value Units
SCF Done: -695.025873477 Eh
Zero-point correction 0.307005 Eh
Thermal correction to Energy 0.324425 Eh
Thermal correction to Enthalpy 0.325370 Eh
Thermal correction to Gibbs Free Energy 0.258098 Eh
Sum of electronic and zero-point Energies -694.718868 Eh
Sum of electronic and thermal Energies -694.701448 Eh
Sum of electronic and thermal Enthalpies -694.700504 Eh
Sum of electronic and thermal Free Energies -694.767775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6523 0.1605 1.4266 1.5768

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5849 -90.0525 -100.2648 -2.3248 -9.6137 1.9533

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