GENERAL INFO

Title: 000069714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49716
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: -573.880001353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6302 -1.4698 -0.0009 5.8189

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7754 -56.2453 -72.5357 5.3564 -0.0029 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -573.879996008 Eh
Zero-point correction 0.169661 Eh
Thermal correction to Energy 0.180680 Eh
Thermal correction to Enthalpy 0.181624 Eh
Thermal correction to Gibbs Free Energy 0.133260 Eh
Sum of electronic and zero-point Energies -573.710335 Eh
Sum of electronic and thermal Energies -573.699316 Eh
Sum of electronic and thermal Enthalpies -573.698372 Eh
Sum of electronic and thermal Free Energies -573.746736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6155 1.5249 0.0009 5.8189

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0912 -56.1178 -72.5357 -5.1991 0.0034 -0.0026

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