GENERAL INFO

Title: 000220274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17N3O
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: -1048.57243285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0025 1.6092 0.1368 5.2567

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8219 -149.0249 -139.0575 1.1848 -0.2860 -7.1665

JOB |

Energies

Energy Value Units
SCF Done: -1048.57242068 Eh
Zero-point correction 0.327286 Eh
Thermal correction to Energy 0.348041 Eh
Thermal correction to Enthalpy 0.348985 Eh
Thermal correction to Gibbs Free Energy 0.275884 Eh
Sum of electronic and zero-point Energies -1048.245135 Eh
Sum of electronic and thermal Energies -1048.224380 Eh
Sum of electronic and thermal Enthalpies -1048.223436 Eh
Sum of electronic and thermal Free Energies -1048.296537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0005 1.5891 0.3145 5.2563

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4039 -147.4162 -140.7175 1.1019 -0.1631 -8.0857

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