GENERAL INFO

Title: 000010144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 9 N 1 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: -932.442051843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8740 -5.9724 -0.0022 7.7088

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8128 -111.9424 -121.8238 13.8387 -0.0075 0.0070

JOB |

Energies

Energy Value Units
SCF Done: -932.441988861 Eh
Zero-point correction 0.215119 Eh
Thermal correction to Energy 0.229862 Eh
Thermal correction to Enthalpy 0.230806 Eh
Thermal correction to Gibbs Free Energy 0.171943 Eh
Sum of electronic and zero-point Energies -932.226870 Eh
Sum of electronic and thermal Energies -932.212127 Eh
Sum of electronic and thermal Enthalpies -932.211183 Eh
Sum of electronic and thermal Free Energies -932.270046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7415 -5.1436 0.0022 7.7085

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4817 -108.1357 -121.8203 -13.9330 -0.0082 -0.0054

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