GENERAL INFO

Title: 000292670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17N3O
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: -934.330560287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7489 5.1331 -4.7624 8.4606

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5159 -127.7506 -134.9718 24.6116 -20.0019 1.4069

JOB |

Energies

Energy Value Units
SCF Done: -934.330527802 Eh
Zero-point correction 0.306447 Eh
Thermal correction to Energy 0.325702 Eh
Thermal correction to Enthalpy 0.326646 Eh
Thermal correction to Gibbs Free Energy 0.257617 Eh
Sum of electronic and zero-point Energies -934.024080 Eh
Sum of electronic and thermal Energies -934.004826 Eh
Sum of electronic and thermal Enthalpies -934.003882 Eh
Sum of electronic and thermal Free Energies -934.072911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8969 6.8994 -0.0290 8.4606

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8002 -129.7617 -130.6073 31.7820 0.7368 -0.4046

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