GENERAL INFO

Title: 000269860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8O3
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: -686.869628417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3602 -2.4273 2.2578 4.7202

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4681 -95.0468 -88.5696 -1.5361 -3.7430 4.6668

JOB |

Energies

Energy Value Units
SCF Done: -686.869625059 Eh
Zero-point correction 0.165671 Eh
Thermal correction to Energy 0.178250 Eh
Thermal correction to Enthalpy 0.179194 Eh
Thermal correction to Gibbs Free Energy 0.125661 Eh
Sum of electronic and zero-point Energies -686.703954 Eh
Sum of electronic and thermal Energies -686.691375 Eh
Sum of electronic and thermal Enthalpies -686.690431 Eh
Sum of electronic and thermal Free Energies -686.743964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5646 -2.8972 1.0857 4.7200

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5620 -95.6142 -86.4605 0.1179 -4.0376 0.0930

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