GENERAL INFO

Title: 000220005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8O4
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: -647.892612139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8053 0.0365 0.4387 1.8582

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8021 -77.9420 -71.8486 12.4319 1.0229 0.6293

JOB |

Energies

Energy Value Units
SCF Done: -647.892640033 Eh
Zero-point correction 0.153792 Eh
Thermal correction to Energy 0.165534 Eh
Thermal correction to Enthalpy 0.166479 Eh
Thermal correction to Gibbs Free Energy 0.113428 Eh
Sum of electronic and zero-point Energies -647.738848 Eh
Sum of electronic and thermal Energies -647.727106 Eh
Sum of electronic and thermal Enthalpies -647.726161 Eh
Sum of electronic and thermal Free Energies -647.779212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8116 -0.1868 -0.3689 1.8582

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9220 -76.5798 -72.3264 -12.7814 1.9164 1.4665

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