GENERAL INFO

Title: 000100434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 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: -895.104597633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0694 -1.2440 -0.0441 2.4150

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5100 -112.3930 -126.9114 -7.5231 0.2900 -1.1383

JOB |

Energies

Energy Value Units
SCF Done: -895.104584468 Eh
Zero-point correction 0.283800 Eh
Thermal correction to Energy 0.300511 Eh
Thermal correction to Enthalpy 0.301456 Eh
Thermal correction to Gibbs Free Energy 0.238689 Eh
Sum of electronic and zero-point Energies -894.820785 Eh
Sum of electronic and thermal Energies -894.804073 Eh
Sum of electronic and thermal Enthalpies -894.803129 Eh
Sum of electronic and thermal Free Energies -894.865896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1011 -1.1895 -0.0417 2.4148

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7991 -112.7690 -126.9086 -6.6926 0.3438 -1.1427

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