GENERAL INFO

Title: 000061155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45048
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: -573.888390447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6560 1.3927 2.5467 2.9758

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6153 -67.0511 -73.8818 6.3028 4.1004 -0.6331

JOB |

Energies

Energy Value Units
SCF Done: -573.888424058 Eh
Zero-point correction 0.169482 Eh
Thermal correction to Energy 0.181725 Eh
Thermal correction to Enthalpy 0.182670 Eh
Thermal correction to Gibbs Free Energy 0.129525 Eh
Sum of electronic and zero-point Energies -573.718942 Eh
Sum of electronic and thermal Energies -573.706699 Eh
Sum of electronic and thermal Enthalpies -573.705754 Eh
Sum of electronic and thermal Free Energies -573.758899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7497 1.5539 2.4246 2.9758

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7079 -66.8410 -74.2759 6.6886 2.7399 -1.4334

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