GENERAL INFO

Title: 000211314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126339
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: -572.698346288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8413 4.1685 -0.9344 4.3540

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0174 -75.4410 -69.9537 -11.8851 0.4321 1.1379

JOB |

Energies

Energy Value Units
SCF Done: -572.698377005 Eh
Zero-point correction 0.151462 Eh
Thermal correction to Energy 0.160910 Eh
Thermal correction to Enthalpy 0.161854 Eh
Thermal correction to Gibbs Free Energy 0.116348 Eh
Sum of electronic and zero-point Energies -572.546915 Eh
Sum of electronic and thermal Energies -572.537467 Eh
Sum of electronic and thermal Enthalpies -572.536523 Eh
Sum of electronic and thermal Free Energies -572.582029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6311 -4.1678 1.0903 4.3541

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8399 -76.5048 -70.1550 10.7246 -0.5165 1.7441

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