GENERAL INFO

Title: 000015204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 O 4
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: -649.025270228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4871 0.9591 0.0707 1.0780

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0557 -69.7984 -76.0849 4.3355 -3.0159 0.2607

JOB |

Energies

Energy Value Units
SCF Done: -649.025283191 Eh
Zero-point correction 0.174033 Eh
Thermal correction to Energy 0.187195 Eh
Thermal correction to Enthalpy 0.188139 Eh
Thermal correction to Gibbs Free Energy 0.133713 Eh
Sum of electronic and zero-point Energies -648.851250 Eh
Sum of electronic and thermal Energies -648.838088 Eh
Sum of electronic and thermal Enthalpies -648.837144 Eh
Sum of electronic and thermal Free Energies -648.891570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3887 1.0047 0.0454 1.0782

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1947 -70.5562 -76.1505 3.9219 -2.9995 0.5106

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