GENERAL INFO

Title: 000013223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -572.690516006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4997 0.0004 1.5624 5.7173

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0118 -78.0776 -64.5007 0.0003 1.2823 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -572.690514779 Eh
Zero-point correction 0.151246 Eh
Thermal correction to Energy 0.160001 Eh
Thermal correction to Enthalpy 0.160945 Eh
Thermal correction to Gibbs Free Energy 0.117138 Eh
Sum of electronic and zero-point Energies -572.539268 Eh
Sum of electronic and thermal Energies -572.530514 Eh
Sum of electronic and thermal Enthalpies -572.529570 Eh
Sum of electronic and thermal Free Energies -572.573377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5221 -0.0001 -1.4813 5.7173

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9695 -78.0776 -64.4096 -0.0001 -0.9674 0.0000

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