GENERAL INFO

Title: 000075182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -726.139248283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9821 -2.0188 -0.3005 3.6137

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3636 -86.9583 -91.6640 4.0705 0.2049 -1.9242

JOB |

Energies

Energy Value Units
SCF Done: -726.139249505 Eh
Zero-point correction 0.195244 Eh
Thermal correction to Energy 0.208406 Eh
Thermal correction to Enthalpy 0.209350 Eh
Thermal correction to Gibbs Free Energy 0.153729 Eh
Sum of electronic and zero-point Energies -725.944006 Eh
Sum of electronic and thermal Energies -725.930843 Eh
Sum of electronic and thermal Enthalpies -725.929899 Eh
Sum of electronic and thermal Free Energies -725.985520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0056 -1.9680 -0.3908 3.6138

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9090 -86.9189 -91.7294 3.8927 0.2311 -1.9505

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