GENERAL INFO

Title: 000220324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8O3
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: -572.732421036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0755 5.1447 0.0007 5.1453

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6658 -75.4520 -70.5676 -5.7145 -0.0034 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -572.732422555 Eh
Zero-point correction 0.148678 Eh
Thermal correction to Energy 0.159629 Eh
Thermal correction to Enthalpy 0.160573 Eh
Thermal correction to Gibbs Free Energy 0.111122 Eh
Sum of electronic and zero-point Energies -572.583745 Eh
Sum of electronic and thermal Energies -572.572793 Eh
Sum of electronic and thermal Enthalpies -572.571849 Eh
Sum of electronic and thermal Free Energies -572.621301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1145 5.1440 -0.0007 5.1453

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5803 -75.4331 -70.5677 5.5693 -0.0034 0.0016

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