GENERAL INFO

Title: 000078088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 O 3
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: -535.810356997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1466 0.6443 0.0001 1.3152

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8209 -61.5222 -68.3989 -15.0569 -0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -535.810362664 Eh
Zero-point correction 0.164049 Eh
Thermal correction to Energy 0.174747 Eh
Thermal correction to Enthalpy 0.175691 Eh
Thermal correction to Gibbs Free Energy 0.127851 Eh
Sum of electronic and zero-point Energies -535.646314 Eh
Sum of electronic and thermal Energies -535.635616 Eh
Sum of electronic and thermal Enthalpies -535.634672 Eh
Sum of electronic and thermal Free Energies -535.682512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1569 -0.6255 -0.0001 1.3151

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3777 -62.0441 -68.3990 14.7320 0.0002 0.0001

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