GENERAL INFO

Title: 000092676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59814
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: -611.936871950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9901 -1.8138 0.0652 2.0674

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2820 -71.5372 -78.6709 0.8522 -4.8954 5.7917

JOB |

Energies

Energy Value Units
SCF Done: -611.936839518 Eh
Zero-point correction 0.176339 Eh
Thermal correction to Energy 0.188634 Eh
Thermal correction to Enthalpy 0.189579 Eh
Thermal correction to Gibbs Free Energy 0.134733 Eh
Sum of electronic and zero-point Energies -611.760500 Eh
Sum of electronic and thermal Energies -611.748205 Eh
Sum of electronic and thermal Enthalpies -611.747261 Eh
Sum of electronic and thermal Free Energies -611.802106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0912 -1.7560 -0.0244 2.0676

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5731 -71.9599 -78.8076 0.9589 -4.3614 6.1879

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