GENERAL INFO

Title: 000010805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -650.200194740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9197 0.2831 3.4275 3.9387

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5887 -72.4023 -73.3116 -6.6676 -5.5646 0.3043

JOB |

Energies

Energy Value Units
SCF Done: -650.200218334 Eh
Zero-point correction 0.195459 Eh
Thermal correction to Energy 0.209717 Eh
Thermal correction to Enthalpy 0.210661 Eh
Thermal correction to Gibbs Free Energy 0.153600 Eh
Sum of electronic and zero-point Energies -650.004759 Eh
Sum of electronic and thermal Energies -649.990502 Eh
Sum of electronic and thermal Enthalpies -649.989557 Eh
Sum of electronic and thermal Free Energies -650.046618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0470 2.1603 2.5795 3.9384

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0182 -70.1375 -73.8637 -9.8941 -0.1481 -0.8777

Report data Creative Commons License
This HTML file Creative Commons License