GENERAL INFO

Title: 000183874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 O 3
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: -770.103625407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3574 4.6341 1.9500 5.0404

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8418 -91.4745 -105.7699 1.2321 -4.7483 0.7130

JOB |

Energies

Energy Value Units
SCF Done: -770.103629923 Eh
Zero-point correction 0.307697 Eh
Thermal correction to Energy 0.327225 Eh
Thermal correction to Enthalpy 0.328169 Eh
Thermal correction to Gibbs Free Energy 0.259365 Eh
Sum of electronic and zero-point Energies -769.795933 Eh
Sum of electronic and thermal Energies -769.776405 Eh
Sum of electronic and thermal Enthalpies -769.775461 Eh
Sum of electronic and thermal Free Energies -769.844265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1374 -4.8279 -1.4419 5.0405

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8384 -91.8993 -106.3983 -0.8680 4.9194 -1.8573

Report data Creative Commons License
This HTML file Creative Commons License