GENERAL INFO

Title: 000040634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 O 4
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: -844.133760641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1250 -3.3675 0.9152 4.0857

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6043 -96.5672 -107.5150 1.5425 -1.0867 3.4107

JOB |

Energies

Energy Value Units
SCF Done: -844.133763281 Eh
Zero-point correction 0.290641 Eh
Thermal correction to Energy 0.308991 Eh
Thermal correction to Enthalpy 0.309935 Eh
Thermal correction to Gibbs Free Energy 0.244930 Eh
Sum of electronic and zero-point Energies -843.843122 Eh
Sum of electronic and thermal Energies -843.824773 Eh
Sum of electronic and thermal Enthalpies -843.823828 Eh
Sum of electronic and thermal Free Energies -843.888834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1721 3.3037 -1.0295 4.0856

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7981 -96.3200 -107.7799 -1.6229 1.3633 2.9244

Report data Creative Commons License
This HTML file Creative Commons License