GENERAL INFO

Title: 000288893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H15N3O2
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: -1122.40091932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7662 -1.7404 -0.6074 5.1103

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0967 -137.0979 -142.8864 7.3076 -7.8347 -2.6940

JOB |

Energies

Energy Value Units
SCF Done: -1122.40096508 Eh
Zero-point correction 0.308761 Eh
Thermal correction to Energy 0.329152 Eh
Thermal correction to Enthalpy 0.330097 Eh
Thermal correction to Gibbs Free Energy 0.255493 Eh
Sum of electronic and zero-point Energies -1122.092204 Eh
Sum of electronic and thermal Energies -1122.071813 Eh
Sum of electronic and thermal Enthalpies -1122.070868 Eh
Sum of electronic and thermal Free Energies -1122.145473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9302 -1.2333 0.5401 5.1107

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7106 -139.0639 -142.6359 -10.0674 -8.1029 1.9541

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