GENERAL INFO

Title: 000081325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50054
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: -573.905961523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4863 -2.9624 0.1077 3.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4672 -69.5973 -68.5288 1.4373 2.7629 0.4316

JOB |

Energies

Energy Value Units
SCF Done: -573.905944312 Eh
Zero-point correction 0.171349 Eh
Thermal correction to Energy 0.183191 Eh
Thermal correction to Enthalpy 0.184135 Eh
Thermal correction to Gibbs Free Energy 0.132504 Eh
Sum of electronic and zero-point Energies -573.734596 Eh
Sum of electronic and thermal Energies -573.722753 Eh
Sum of electronic and thermal Enthalpies -573.721809 Eh
Sum of electronic and thermal Free Energies -573.773440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6175 -2.8119 0.8586 3.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4404 -69.6066 -68.7372 1.9752 2.3579 0.6677

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