GENERAL INFO

Title: 000282543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H11N3O2
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: -1081.99382769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2386 -1.4649 0.0004 7.3854

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9825 -127.0914 -147.0216 10.6927 -0.0042 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1081.99382677 Eh
Zero-point correction 0.260808 Eh
Thermal correction to Energy 0.278330 Eh
Thermal correction to Enthalpy 0.279274 Eh
Thermal correction to Gibbs Free Energy 0.214782 Eh
Sum of electronic and zero-point Energies -1081.733019 Eh
Sum of electronic and thermal Energies -1081.715497 Eh
Sum of electronic and thermal Enthalpies -1081.714552 Eh
Sum of electronic and thermal Free Energies -1081.779045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2434 -1.4410 0.0004 7.3854

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7443 -126.9974 -147.0217 10.4010 -0.0033 -0.0001

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