GENERAL INFO

Title: 000101234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80917
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: -726.383009456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8716 -0.8893 1.7569 2.1534

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3701 -77.4582 -93.8374 2.1753 1.8218 0.1240

JOB |

Energies

Energy Value Units
SCF Done: -726.383000494 Eh
Zero-point correction 0.209507 Eh
Thermal correction to Energy 0.223956 Eh
Thermal correction to Enthalpy 0.224900 Eh
Thermal correction to Gibbs Free Energy 0.164294 Eh
Sum of electronic and zero-point Energies -726.173494 Eh
Sum of electronic and thermal Energies -726.159045 Eh
Sum of electronic and thermal Enthalpies -726.158100 Eh
Sum of electronic and thermal Free Energies -726.218707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9317 0.9747 -1.6791 2.1534

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1287 -77.5631 -94.1422 -2.1959 -0.7945 0.3009

Report data Creative Commons License
This HTML file Creative Commons License