GENERAL INFO

Title: 000134401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74467
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: -855.865947667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3246 2.0178 0.1069 3.0800

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8995 -107.7421 -120.8265 5.6329 -0.1639 -1.1571

JOB |

Energies

Energy Value Units
SCF Done: -855.865974681 Eh
Zero-point correction 0.255813 Eh
Thermal correction to Energy 0.271083 Eh
Thermal correction to Enthalpy 0.272027 Eh
Thermal correction to Gibbs Free Energy 0.212666 Eh
Sum of electronic and zero-point Energies -855.610162 Eh
Sum of electronic and thermal Energies -855.594891 Eh
Sum of electronic and thermal Enthalpies -855.593947 Eh
Sum of electronic and thermal Free Energies -855.653309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3689 -1.9658 -0.1032 3.0800

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5359 -108.0095 -120.8232 -4.9554 0.2170 -1.1625

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