GENERAL INFO

Title: 000118422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93089
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: -570.509529927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6917 2.7533 -1.6789 3.2982

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5150 -68.4697 -65.2001 -1.4073 -2.2809 3.9600

JOB |

Energies

Energy Value Units
SCF Done: -570.509519849 Eh
Zero-point correction 0.118104 Eh
Thermal correction to Energy 0.128501 Eh
Thermal correction to Enthalpy 0.129445 Eh
Thermal correction to Gibbs Free Energy 0.080006 Eh
Sum of electronic and zero-point Energies -570.391416 Eh
Sum of electronic and thermal Energies -570.381019 Eh
Sum of electronic and thermal Enthalpies -570.380075 Eh
Sum of electronic and thermal Free Energies -570.429513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7133 -3.2190 0.0866 3.2982

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1086 -71.4369 -62.8558 0.0734 -0.0202 -0.1425

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