GENERAL INFO

Title: 000155708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -726.348383152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9587 0.6355 -1.8444 3.5440

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3117 -73.3211 -94.6103 -10.1899 -1.4453 -1.6058

JOB |

Energies

Energy Value Units
SCF Done: -726.348396078 Eh
Zero-point correction 0.206765 Eh
Thermal correction to Energy 0.222097 Eh
Thermal correction to Enthalpy 0.223041 Eh
Thermal correction to Gibbs Free Energy 0.163307 Eh
Sum of electronic and zero-point Energies -726.141632 Eh
Sum of electronic and thermal Energies -726.126299 Eh
Sum of electronic and thermal Enthalpies -726.125355 Eh
Sum of electronic and thermal Free Energies -726.185090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9858 -0.7168 -1.7692 3.5439

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6056 -72.8096 -94.3456 -9.7780 2.2162 0.2182

Report data Creative Commons License
This HTML file Creative Commons License