GENERAL INFO

Title: 000271628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171870
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: -572.700587472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0008 -7.4537 -0.4380 8.4709

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9842 -75.1694 -67.8082 -4.8905 -0.1181 -0.1404

JOB |

Energies

Energy Value Units
SCF Done: -572.700596320 Eh
Zero-point correction 0.150226 Eh
Thermal correction to Energy 0.160005 Eh
Thermal correction to Enthalpy 0.160949 Eh
Thermal correction to Gibbs Free Energy 0.114704 Eh
Sum of electronic and zero-point Energies -572.550370 Eh
Sum of electronic and thermal Energies -572.540591 Eh
Sum of electronic and thermal Enthalpies -572.539647 Eh
Sum of electronic and thermal Free Energies -572.585892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2062 -7.3393 -0.4480 8.4710

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7839 -75.0314 -67.8051 -5.4688 -0.1415 -0.1225

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