GENERAL INFO

Title: 000063210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 N 5 O 1
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: -1119.82321165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6908 -0.2256 0.6361 0.9658

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7523 -132.4965 -142.9137 -8.4052 1.5538 2.2467

JOB |

Energies

Energy Value Units
SCF Done: -1119.82318877 Eh
Zero-point correction 0.333076 Eh
Thermal correction to Energy 0.354300 Eh
Thermal correction to Enthalpy 0.355244 Eh
Thermal correction to Gibbs Free Energy 0.279839 Eh
Sum of electronic and zero-point Energies -1119.490112 Eh
Sum of electronic and thermal Energies -1119.468889 Eh
Sum of electronic and thermal Enthalpies -1119.467944 Eh
Sum of electronic and thermal Free Energies -1119.543350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6619 -0.2203 -0.6679 0.9658

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2511 -132.7572 -143.2503 8.8127 2.2837 -2.2457

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