GENERAL INFO

Title: 000225375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10O3
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: -535.844323887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2739 -1.5171 -1.7090 5.7477

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3344 -75.6914 -60.7598 -1.4248 1.5792 0.5912

JOB |

Energies

Energy Value Units
SCF Done: -535.844324408 Eh
Zero-point correction 0.163989 Eh
Thermal correction to Energy 0.174241 Eh
Thermal correction to Enthalpy 0.175185 Eh
Thermal correction to Gibbs Free Energy 0.127312 Eh
Sum of electronic and zero-point Energies -535.680336 Eh
Sum of electronic and thermal Energies -535.670083 Eh
Sum of electronic and thermal Enthalpies -535.669139 Eh
Sum of electronic and thermal Free Energies -535.717012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3646 -1.2750 1.6231 5.7479

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0913 -75.4822 -60.8075 1.3585 0.2981 1.9897

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