GENERAL INFO

Title: 000242593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15N3O
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: -933.145545120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1661 -4.6304 0.0876 5.1127

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2424 -115.0006 -131.2823 -4.9655 -0.3984 0.1093

JOB |

Energies

Energy Value Units
SCF Done: -933.145541394 Eh
Zero-point correction 0.286537 Eh
Thermal correction to Energy 0.305062 Eh
Thermal correction to Enthalpy 0.306006 Eh
Thermal correction to Gibbs Free Energy 0.236998 Eh
Sum of electronic and zero-point Energies -932.859004 Eh
Sum of electronic and thermal Energies -932.840479 Eh
Sum of electronic and thermal Enthalpies -932.839535 Eh
Sum of electronic and thermal Free Energies -932.908544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1695 4.6278 0.1311 5.1127

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0478 -115.1938 -131.2711 -4.8118 0.4875 0.6216

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