GENERAL INFO

Title: 000008365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -573.908880698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9418 1.8222 0.0385 2.6632

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2164 -69.9061 -72.6096 7.5566 -0.0587 -0.2244

JOB |

Energies

Energy Value Units
SCF Done: -573.908865881 Eh
Zero-point correction 0.170842 Eh
Thermal correction to Energy 0.181619 Eh
Thermal correction to Enthalpy 0.182563 Eh
Thermal correction to Gibbs Free Energy 0.133953 Eh
Sum of electronic and zero-point Energies -573.738024 Eh
Sum of electronic and thermal Energies -573.727247 Eh
Sum of electronic and thermal Enthalpies -573.726303 Eh
Sum of electronic and thermal Free Energies -573.774913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8377 -1.9277 -0.0023 2.6633

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9688 -70.5431 -72.6053 -5.9904 -0.0032 -0.0197

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