GENERAL INFO

Title: 000090468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -611.958848572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7757 0.0011 2.0735 6.1366

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6059 -84.1687 -69.0743 -0.0011 -2.6817 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -611.958803156 Eh
Zero-point correction 0.180200 Eh
Thermal correction to Energy 0.190096 Eh
Thermal correction to Enthalpy 0.191040 Eh
Thermal correction to Gibbs Free Energy 0.144622 Eh
Sum of electronic and zero-point Energies -611.778603 Eh
Sum of electronic and thermal Energies -611.768707 Eh
Sum of electronic and thermal Enthalpies -611.767763 Eh
Sum of electronic and thermal Free Energies -611.814181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8510 0.0001 -1.8499 6.1365

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1685 -84.1691 -68.9421 0.0002 -2.1760 -0.0001

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