GENERAL INFO

Title: 000254140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10O3
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: -573.924132694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9043 2.9523 0.2863 3.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4176 -73.8129 -71.7585 13.1779 2.9603 2.2064

JOB |

Energies

Energy Value Units
SCF Done: -573.924119176 Eh
Zero-point correction 0.170143 Eh
Thermal correction to Energy 0.181380 Eh
Thermal correction to Enthalpy 0.182325 Eh
Thermal correction to Gibbs Free Energy 0.133030 Eh
Sum of electronic and zero-point Energies -573.753976 Eh
Sum of electronic and thermal Energies -573.742739 Eh
Sum of electronic and thermal Enthalpies -573.741795 Eh
Sum of electronic and thermal Free Energies -573.791090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0166 2.9298 0.0003 3.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1783 -71.3577 -72.5544 13.7111 0.0009 0.0069

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