GENERAL INFO

Title: 000020096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -803.631239516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5562 -1.9007 -0.3138 5.8807

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7496 -78.9821 -100.9052 -4.7715 -1.9411 -0.1809

JOB |

Energies

Energy Value Units
SCF Done: -803.631289908 Eh
Zero-point correction 0.240840 Eh
Thermal correction to Energy 0.258395 Eh
Thermal correction to Enthalpy 0.259339 Eh
Thermal correction to Gibbs Free Energy 0.194670 Eh
Sum of electronic and zero-point Energies -803.390450 Eh
Sum of electronic and thermal Energies -803.372895 Eh
Sum of electronic and thermal Enthalpies -803.371951 Eh
Sum of electronic and thermal Free Energies -803.436620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8750 -0.2620 0.0551 5.8811

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0041 -78.8173 -100.7295 4.4853 0.0773 -0.1763

Report data Creative Commons License
This HTML file Creative Commons License