GENERAL INFO

Title: 000230837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9NO2
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: -743.149708414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1324 -1.0185 -1.0315 2.5785

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1649 -93.3812 -102.1325 0.0143 1.7153 4.3649

JOB |

Energies

Energy Value Units
SCF Done: -743.149660706 Eh
Zero-point correction 0.192176 Eh
Thermal correction to Energy 0.204777 Eh
Thermal correction to Enthalpy 0.205721 Eh
Thermal correction to Gibbs Free Energy 0.152742 Eh
Sum of electronic and zero-point Energies -742.957485 Eh
Sum of electronic and thermal Energies -742.944884 Eh
Sum of electronic and thermal Enthalpies -742.943940 Eh
Sum of electronic and thermal Free Energies -742.996919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0845 -1.1822 0.9524 2.5787

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0852 -93.2638 -102.4302 0.4116 2.3661 -3.7820

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