GENERAL INFO

Title: 000002214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348
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: -573.886840317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8589 -0.1352 -1.2069 4.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3601 -59.7254 -72.0468 12.1140 5.1858 -0.9877

JOB |

Energies

Energy Value Units
SCF Done: -573.886878435 Eh
Zero-point correction 0.169644 Eh
Thermal correction to Energy 0.181764 Eh
Thermal correction to Enthalpy 0.182708 Eh
Thermal correction to Gibbs Free Energy 0.131248 Eh
Sum of electronic and zero-point Energies -573.717234 Eh
Sum of electronic and thermal Energies -573.705114 Eh
Sum of electronic and thermal Enthalpies -573.704170 Eh
Sum of electronic and thermal Free Energies -573.755631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9191 0.3260 0.9492 4.0456

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6156 -58.9262 -72.6755 -12.0856 -4.6394 -2.0608

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