GENERAL INFO

Title: 000208641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 3 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: -855.914801863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3972 -3.3255 0.1678 4.1029

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1863 -112.5278 -120.6953 2.3108 -0.5532 -0.4430

JOB |

Energies

Energy Value Units
SCF Done: -855.914803776 Eh
Zero-point correction 0.256138 Eh
Thermal correction to Energy 0.271551 Eh
Thermal correction to Enthalpy 0.272496 Eh
Thermal correction to Gibbs Free Energy 0.213528 Eh
Sum of electronic and zero-point Energies -855.658665 Eh
Sum of electronic and thermal Energies -855.643252 Eh
Sum of electronic and thermal Enthalpies -855.642308 Eh
Sum of electronic and thermal Free Energies -855.701276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4368 3.2939 -0.2153 4.1029

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3823 -112.9225 -120.6698 -1.7759 0.8227 -0.5601

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