GENERAL INFO

Title: 000281325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8O4
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: -609.802947596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8177 3.3884 0.3443 3.5026

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9760 -74.5329 -68.8586 12.9236 2.0970 0.7610

JOB |

Energies

Energy Value Units
SCF Done: -609.802957597 Eh
Zero-point correction 0.146510 Eh
Thermal correction to Energy 0.157875 Eh
Thermal correction to Enthalpy 0.158820 Eh
Thermal correction to Gibbs Free Energy 0.108549 Eh
Sum of electronic and zero-point Energies -609.656448 Eh
Sum of electronic and thermal Energies -609.645082 Eh
Sum of electronic and thermal Enthalpies -609.644138 Eh
Sum of electronic and thermal Free Energies -609.694409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8979 -3.3844 0.0994 3.5029

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4550 -74.7987 -69.1568 -12.6448 -0.5348 1.7955

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