GENERAL INFO

Title: 000155497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -570.511913050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8277 -2.4134 0.0011 5.3974

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3812 -58.0213 -64.8922 -7.1513 -0.1934 -4.7619

JOB |

Energies

Energy Value Units
SCF Done: -570.511917912 Eh
Zero-point correction 0.120086 Eh
Thermal correction to Energy 0.129012 Eh
Thermal correction to Enthalpy 0.129956 Eh
Thermal correction to Gibbs Free Energy 0.086017 Eh
Sum of electronic and zero-point Energies -570.391832 Eh
Sum of electronic and thermal Energies -570.382906 Eh
Sum of electronic and thermal Enthalpies -570.381962 Eh
Sum of electronic and thermal Free Energies -570.425901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8083 2.4516 -0.0374 5.3973

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1589 -57.7392 -65.2306 -7.4574 0.3536 4.3995

Report data Creative Commons License
This HTML file Creative Commons License