GENERAL INFO

Title: 000061337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44889
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: -534.602927381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5428 -2.3902 1.8647 3.0798

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8657 -66.7071 -63.9307 -2.4135 -1.9629 2.2149

JOB |

Energies

Energy Value Units
SCF Done: -534.602912852 Eh
Zero-point correction 0.142091 Eh
Thermal correction to Energy 0.152535 Eh
Thermal correction to Enthalpy 0.153479 Eh
Thermal correction to Gibbs Free Energy 0.104404 Eh
Sum of electronic and zero-point Energies -534.460822 Eh
Sum of electronic and thermal Energies -534.450378 Eh
Sum of electronic and thermal Enthalpies -534.449433 Eh
Sum of electronic and thermal Free Energies -534.498509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5841 -3.0149 -0.2328 3.0797

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4360 -67.7562 -62.9599 0.8457 -1.9519 0.9232

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