GENERAL INFO

Title: 000280494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H13NO2
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: -973.871101307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0147 0.0005 0.0000 3.0147

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5124 -118.4722 -140.4401 -0.0004 -0.0063 -9.1295

JOB |

Energies

Energy Value Units
SCF Done: -973.871146047 Eh
Zero-point correction 0.271616 Eh
Thermal correction to Energy 0.288957 Eh
Thermal correction to Enthalpy 0.289901 Eh
Thermal correction to Gibbs Free Energy 0.225207 Eh
Sum of electronic and zero-point Energies -973.599530 Eh
Sum of electronic and thermal Energies -973.582190 Eh
Sum of electronic and thermal Enthalpies -973.581245 Eh
Sum of electronic and thermal Free Energies -973.645939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0147 0.0000 -0.0006 3.0147

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1780 -122.1703 -136.7421 0.0032 -0.0012 12.2842

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