GENERAL INFO

Title: 000271647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10O3
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: -764.210526314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7795 -5.8628 0.0766 5.9149

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4079 -91.3436 -101.6758 -17.1274 0.1844 -0.0183

JOB |

Energies

Energy Value Units
SCF Done: -764.210526643 Eh
Zero-point correction 0.200869 Eh
Thermal correction to Energy 0.214591 Eh
Thermal correction to Enthalpy 0.215535 Eh
Thermal correction to Gibbs Free Energy 0.160893 Eh
Sum of electronic and zero-point Energies -764.009657 Eh
Sum of electronic and thermal Energies -763.995936 Eh
Sum of electronic and thermal Enthalpies -763.994991 Eh
Sum of electronic and thermal Free Energies -764.049634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7826 5.8628 0.0001 5.9148

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4006 -91.7260 -101.6750 17.0570 -0.0052 0.0051

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