GENERAL INFO

Title: 000197042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -496.597950587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3813 -0.5202 0.0000 1.4760

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2982 -54.9555 -62.0861 11.5083 0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -496.597957979 Eh
Zero-point correction 0.136245 Eh
Thermal correction to Energy 0.146306 Eh
Thermal correction to Enthalpy 0.147250 Eh
Thermal correction to Gibbs Free Energy 0.101835 Eh
Sum of electronic and zero-point Energies -496.461713 Eh
Sum of electronic and thermal Energies -496.451652 Eh
Sum of electronic and thermal Enthalpies -496.450708 Eh
Sum of electronic and thermal Free Energies -496.496123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3980 -0.4733 0.0000 1.4760

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5151 -55.6774 -62.0860 -11.3289 0.0002 0.0001

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