GENERAL INFO

Title: 000116165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93619
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: -694.985977411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8567 -1.3543 1.1101 2.5522

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8281 -99.1125 -93.9265 -4.3327 2.1829 2.6001

JOB |

Energies

Energy Value Units
SCF Done: -694.985890206 Eh
Zero-point correction 0.309482 Eh
Thermal correction to Energy 0.324084 Eh
Thermal correction to Enthalpy 0.325028 Eh
Thermal correction to Gibbs Free Energy 0.266679 Eh
Sum of electronic and zero-point Energies -694.676408 Eh
Sum of electronic and thermal Energies -694.661806 Eh
Sum of electronic and thermal Enthalpies -694.660862 Eh
Sum of electronic and thermal Free Energies -694.719212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9087 1.1312 1.2634 2.5532

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3618 -97.8648 -94.5624 -4.3306 -2.7283 -2.8003

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