GENERAL INFO

Title: 000266743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O3
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: -611.959202207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6340 -1.7607 -0.7849 5.0190

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3510 -71.1733 -76.3429 -16.9541 -1.1737 -0.8276

JOB |

Energies

Energy Value Units
SCF Done: -611.959182562 Eh
Zero-point correction 0.178463 Eh
Thermal correction to Energy 0.189643 Eh
Thermal correction to Enthalpy 0.190587 Eh
Thermal correction to Gibbs Free Energy 0.141418 Eh
Sum of electronic and zero-point Energies -611.780719 Eh
Sum of electronic and thermal Energies -611.769539 Eh
Sum of electronic and thermal Enthalpies -611.768595 Eh
Sum of electronic and thermal Free Energies -611.817764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6023 1.8422 0.7840 5.0190

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1384 -71.7760 -76.3490 17.1989 1.1574 -0.9047

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