GENERAL INFO

Title: 000025998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -611.915627355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4346 3.2075 -0.0148 4.0269

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8477 -74.0423 -75.4017 4.5354 -1.5254 -0.0204

JOB |

Energies

Energy Value Units
SCF Done: -611.915638399 Eh
Zero-point correction 0.177219 Eh
Thermal correction to Energy 0.189059 Eh
Thermal correction to Enthalpy 0.190003 Eh
Thermal correction to Gibbs Free Energy 0.136974 Eh
Sum of electronic and zero-point Energies -611.738419 Eh
Sum of electronic and thermal Energies -611.726579 Eh
Sum of electronic and thermal Enthalpies -611.725635 Eh
Sum of electronic and thermal Free Energies -611.778665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4254 -3.2012 0.2911 4.0268

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2547 -74.2091 -75.3451 -4.0449 1.8099 -0.2637

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