GENERAL INFO

Title: 000016365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10731
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: -573.886424867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9757 2.8663 -0.1833 3.0333

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1039 -70.3956 -72.5473 6.0726 -0.0719 0.3819

JOB |

Energies

Energy Value Units
SCF Done: -573.886426874 Eh
Zero-point correction 0.170788 Eh
Thermal correction to Energy 0.182604 Eh
Thermal correction to Enthalpy 0.183548 Eh
Thermal correction to Gibbs Free Energy 0.130348 Eh
Sum of electronic and zero-point Energies -573.715639 Eh
Sum of electronic and thermal Energies -573.703823 Eh
Sum of electronic and thermal Enthalpies -573.702879 Eh
Sum of electronic and thermal Free Energies -573.756079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9845 -2.8691 -0.0027 3.0333

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4136 -70.4821 -72.4908 5.5011 0.0576 -0.1608

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