GENERAL INFO

Title: 000073465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43991
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: -807.004977138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2208 4.6926 -4.4238 6.5636

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8758 -101.1799 -106.3197 -0.5575 8.9521 4.4036

JOB |

Energies

Energy Value Units
SCF Done: -807.004960843 Eh
Zero-point correction 0.296266 Eh
Thermal correction to Energy 0.312479 Eh
Thermal correction to Enthalpy 0.313423 Eh
Thermal correction to Gibbs Free Energy 0.253715 Eh
Sum of electronic and zero-point Energies -806.708695 Eh
Sum of electronic and thermal Energies -806.692482 Eh
Sum of electronic and thermal Enthalpies -806.691538 Eh
Sum of electronic and thermal Free Energies -806.751246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3156 4.6592 -4.4318 6.5635

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7467 -101.2697 -106.3845 -1.1430 9.1173 4.5354

Report data Creative Commons License
This HTML file Creative Commons License