GENERAL INFO

Title: 000094381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 N 3 O 2
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: -1086.83053828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9325 -7.2241 -0.6570 10.7491

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3265 -146.6616 -149.9083 11.1466 4.3501 4.6640

JOB |

Energies

Energy Value Units
SCF Done: -1086.83055106 Eh
Zero-point correction 0.348196 Eh
Thermal correction to Energy 0.369889 Eh
Thermal correction to Enthalpy 0.370834 Eh
Thermal correction to Gibbs Free Energy 0.296192 Eh
Sum of electronic and zero-point Energies -1086.482356 Eh
Sum of electronic and thermal Energies -1086.460662 Eh
Sum of electronic and thermal Enthalpies -1086.459718 Eh
Sum of electronic and thermal Free Energies -1086.534359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9107 -7.2235 0.8842 10.7490

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7784 -147.5027 -149.6008 -12.5674 5.7774 -4.3463

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