GENERAL INFO

Title: 000096482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 3 O 1
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: -973.617094766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3631 -2.3343 1.7899 3.2421

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5385 -138.0557 -130.9663 2.0977 -5.4542 1.3699

JOB |

Energies

Energy Value Units
SCF Done: -973.617077603 Eh
Zero-point correction 0.340039 Eh
Thermal correction to Energy 0.359037 Eh
Thermal correction to Enthalpy 0.359982 Eh
Thermal correction to Gibbs Free Energy 0.290867 Eh
Sum of electronic and zero-point Energies -973.277039 Eh
Sum of electronic and thermal Energies -973.258040 Eh
Sum of electronic and thermal Enthalpies -973.257096 Eh
Sum of electronic and thermal Free Energies -973.326211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3123 -2.7466 1.1147 3.2417

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2258 -138.1406 -130.8847 2.9731 -4.4526 -0.5827

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