GENERAL INFO

Title: 000243003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148048
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: -572.703062323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4408 1.9706 0.0002 2.0192

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5839 -77.8624 -72.0160 -12.3838 -4.3272 -3.8388

JOB |

Energies

Energy Value Units
SCF Done: -572.703062438 Eh
Zero-point correction 0.148476 Eh
Thermal correction to Energy 0.159665 Eh
Thermal correction to Enthalpy 0.160610 Eh
Thermal correction to Gibbs Free Energy 0.110289 Eh
Sum of electronic and zero-point Energies -572.554587 Eh
Sum of electronic and thermal Energies -572.543397 Eh
Sum of electronic and thermal Enthalpies -572.542453 Eh
Sum of electronic and thermal Free Energies -572.592773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3709 -1.9299 0.4646 2.0194

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7114 -80.4243 -70.7167 12.2964 0.9565 -1.9103

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