GENERAL INFO

Title: 000063256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 N 4 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: -1026.51573371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1286 0.2697 -2.1540 2.4467

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4520 -124.2314 -143.8067 -3.6556 -9.5938 2.1263

JOB |

Energies

Energy Value Units
SCF Done: -1026.51574697 Eh
Zero-point correction 0.308797 Eh
Thermal correction to Energy 0.328805 Eh
Thermal correction to Enthalpy 0.329750 Eh
Thermal correction to Gibbs Free Energy 0.259164 Eh
Sum of electronic and zero-point Energies -1026.206950 Eh
Sum of electronic and thermal Energies -1026.186942 Eh
Sum of electronic and thermal Enthalpies -1026.185997 Eh
Sum of electronic and thermal Free Energies -1026.256583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0827 0.3949 2.1581 2.4465

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1517 -124.3530 -143.9219 3.2739 -9.2870 -3.1501

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