GENERAL INFO

Title: 000057146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -808.154146967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1389 -2.8966 2.4706 6.3955

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5130 -109.5208 -100.0597 -8.5155 1.6466 -0.7787

JOB |

Energies

Energy Value Units
SCF Done: -808.154118878 Eh
Zero-point correction 0.314195 Eh
Thermal correction to Energy 0.332699 Eh
Thermal correction to Enthalpy 0.333643 Eh
Thermal correction to Gibbs Free Energy 0.269092 Eh
Sum of electronic and zero-point Energies -807.839923 Eh
Sum of electronic and thermal Energies -807.821420 Eh
Sum of electronic and thermal Enthalpies -807.820476 Eh
Sum of electronic and thermal Free Energies -807.885027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0762 -2.8579 2.6401 6.3957

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0375 -110.2091 -99.9310 -9.4838 2.2398 -0.0393

Report data Creative Commons License
This HTML file Creative Commons License