GENERAL INFO

Title: 000007539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 N 3
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: -897.272539911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7415 -3.1712 0.4087 3.2823

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8616 -117.7035 -130.0139 -1.6446 -3.2170 0.7255

JOB |

Energies

Energy Value Units
SCF Done: -897.272542241 Eh
Zero-point correction 0.312269 Eh
Thermal correction to Energy 0.330580 Eh
Thermal correction to Enthalpy 0.331524 Eh
Thermal correction to Gibbs Free Energy 0.263141 Eh
Sum of electronic and zero-point Energies -896.960273 Eh
Sum of electronic and thermal Energies -896.941962 Eh
Sum of electronic and thermal Enthalpies -896.941018 Eh
Sum of electronic and thermal Free Energies -897.009401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0532 3.2589 -0.3892 3.2825

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2608 -118.6431 -129.8269 1.4982 3.6269 0.0043

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