GENERAL INFO

Title: 000107202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 O 3
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: -573.893228616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4575 1.5776 -1.3399 2.1197

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6881 -64.3812 -72.7063 0.7212 -6.0181 -0.5255

JOB |

Energies

Energy Value Units
SCF Done: -573.893224315 Eh
Zero-point correction 0.171025 Eh
Thermal correction to Energy 0.182553 Eh
Thermal correction to Enthalpy 0.183497 Eh
Thermal correction to Gibbs Free Energy 0.132095 Eh
Sum of electronic and zero-point Energies -573.722200 Eh
Sum of electronic and thermal Energies -573.710672 Eh
Sum of electronic and thermal Enthalpies -573.709728 Eh
Sum of electronic and thermal Free Energies -573.761129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4116 1.5341 -1.4037 2.1197

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6950 -64.4630 -72.8043 0.4396 -5.6283 -1.1078

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