GENERAL INFO

Title: 000265551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17N3O2
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: -1009.55617491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8041 -0.7846 1.9475 7.1206

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7560 -130.9583 -133.1104 -14.0639 -6.3985 -3.8284

JOB |

Energies

Energy Value Units
SCF Done: -1009.55624299 Eh
Zero-point correction 0.316580 Eh
Thermal correction to Energy 0.336018 Eh
Thermal correction to Enthalpy 0.336962 Eh
Thermal correction to Gibbs Free Energy 0.266582 Eh
Sum of electronic and zero-point Energies -1009.239663 Eh
Sum of electronic and thermal Energies -1009.220225 Eh
Sum of electronic and thermal Enthalpies -1009.219281 Eh
Sum of electronic and thermal Free Energies -1009.289661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9270 0.8233 -1.4254 7.1199

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7021 -131.3345 -133.8197 13.4323 5.0914 -5.0810

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