GENERAL INFO

Title: 000169140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 N 2 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: -1026.97181424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4343 2.1829 0.0017 4.0694

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2793 -117.9718 -135.6647 -34.5334 0.0134 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1026.97180027 Eh
Zero-point correction 0.258414 Eh
Thermal correction to Energy 0.275676 Eh
Thermal correction to Enthalpy 0.276621 Eh
Thermal correction to Gibbs Free Energy 0.211611 Eh
Sum of electronic and zero-point Energies -1026.713386 Eh
Sum of electronic and thermal Energies -1026.696124 Eh
Sum of electronic and thermal Enthalpies -1026.695180 Eh
Sum of electronic and thermal Free Energies -1026.760189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4066 2.2257 0.0018 4.0693

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8111 -118.4573 -135.6650 -34.8388 0.0138 0.0009

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