GENERAL INFO

Title: 000002399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 N 3 O 2
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: -1083.28677553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7908 4.0561 3.9588 6.3176

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4044 -136.5071 -132.9593 4.7467 -10.2743 3.7324

JOB |

Energies

Energy Value Units
SCF Done: -1083.28672529 Eh
Zero-point correction 0.283975 Eh
Thermal correction to Energy 0.302800 Eh
Thermal correction to Enthalpy 0.303744 Eh
Thermal correction to Gibbs Free Energy 0.236324 Eh
Sum of electronic and zero-point Energies -1083.002751 Eh
Sum of electronic and thermal Energies -1082.983925 Eh
Sum of electronic and thermal Enthalpies -1082.982981 Eh
Sum of electronic and thermal Free Energies -1083.050401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1088 -4.8196 2.6489 6.3174

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7437 -136.0863 -139.0590 1.5124 8.3639 -5.7816

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