GENERAL INFO

Title: 000003469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1905
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: -570.555536634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1040 0.1344 0.0573 2.1091

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1428 -42.2793 -65.6532 6.1163 0.3718 0.1663

JOB |

Energies

Energy Value Units
SCF Done: -570.555529760 Eh
Zero-point correction 0.118946 Eh
Thermal correction to Energy 0.128782 Eh
Thermal correction to Enthalpy 0.129726 Eh
Thermal correction to Gibbs Free Energy 0.083495 Eh
Sum of electronic and zero-point Energies -570.436584 Eh
Sum of electronic and thermal Energies -570.426748 Eh
Sum of electronic and thermal Enthalpies -570.425804 Eh
Sum of electronic and thermal Free Energies -570.472035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1072 -0.0877 0.0035 2.1091

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2390 -42.0236 -65.6425 -5.4978 -0.0200 -0.0077

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