GENERAL INFO

Title: 000028010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -807.018039715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5562 -0.3543 0.5357 0.8496

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5200 -96.2830 -109.0729 -0.0765 -0.5056 1.6223

JOB |

Energies

Energy Value Units
SCF Done: -807.018035650 Eh
Zero-point correction 0.295746 Eh
Thermal correction to Energy 0.312435 Eh
Thermal correction to Enthalpy 0.313380 Eh
Thermal correction to Gibbs Free Energy 0.253354 Eh
Sum of electronic and zero-point Energies -806.722290 Eh
Sum of electronic and thermal Energies -806.705600 Eh
Sum of electronic and thermal Enthalpies -806.704656 Eh
Sum of electronic and thermal Free Energies -806.764682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5495 0.3315 0.5569 0.8497

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6086 -96.1744 -109.1988 -0.1292 0.5683 -1.0459

Report data Creative Commons License
This HTML file Creative Commons License