GENERAL INFO

Title: 000050332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32931
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: -611.898645955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2474 -2.5151 1.7987 3.8226

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2649 -70.5360 -79.0795 4.2182 -1.7456 10.6565

JOB |

Energies

Energy Value Units
SCF Done: -611.898687051 Eh
Zero-point correction 0.178131 Eh
Thermal correction to Energy 0.189173 Eh
Thermal correction to Enthalpy 0.190118 Eh
Thermal correction to Gibbs Free Energy 0.140909 Eh
Sum of electronic and zero-point Energies -611.720556 Eh
Sum of electronic and thermal Energies -611.709514 Eh
Sum of electronic and thermal Enthalpies -611.708569 Eh
Sum of electronic and thermal Free Energies -611.757778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1550 -2.6087 1.7780 3.8224

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4393 -70.6757 -79.6854 4.4154 -1.6654 10.2317

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