GENERAL INFO

Title: 000254397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157407
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: -933.142091955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3496 4.1972 0.1232 4.2135

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9637 -125.5225 -122.2553 -6.8343 -1.1751 -1.2541

JOB |

Energies

Energy Value Units
SCF Done: -933.142106137 Eh
Zero-point correction 0.285855 Eh
Thermal correction to Energy 0.304322 Eh
Thermal correction to Enthalpy 0.305266 Eh
Thermal correction to Gibbs Free Energy 0.238629 Eh
Sum of electronic and zero-point Energies -932.856251 Eh
Sum of electronic and thermal Energies -932.837784 Eh
Sum of electronic and thermal Enthalpies -932.836840 Eh
Sum of electronic and thermal Free Energies -932.903478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3878 4.1612 0.5327 4.2130

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5886 -124.7557 -122.9350 -7.0843 -1.9981 -2.4077

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