GENERAL INFO

Title: 000007456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -534.663025048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1803 -0.2106 0.0003 1.1990

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0474 -61.9452 -66.2598 14.7076 -0.0006 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -534.663021968 Eh
Zero-point correction 0.143375 Eh
Thermal correction to Energy 0.153658 Eh
Thermal correction to Enthalpy 0.154602 Eh
Thermal correction to Gibbs Free Energy 0.107207 Eh
Sum of electronic and zero-point Energies -534.519647 Eh
Sum of electronic and thermal Energies -534.509364 Eh
Sum of electronic and thermal Enthalpies -534.508420 Eh
Sum of electronic and thermal Free Energies -534.555815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1756 -0.2353 0.0001 1.1990

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2708 -62.5649 -66.2598 14.4553 0.0004 -0.0001

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