GENERAL INFO

Title: 000130066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 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: -1047.62870403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1449 -4.3174 1.0241 4.9284

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9461 -150.1274 -139.3947 12.8545 -1.4346 -6.1671

JOB |

Energies

Energy Value Units
SCF Done: -1047.62862183 Eh
Zero-point correction 0.322602 Eh
Thermal correction to Energy 0.342861 Eh
Thermal correction to Enthalpy 0.343805 Eh
Thermal correction to Gibbs Free Energy 0.273202 Eh
Sum of electronic and zero-point Energies -1047.306020 Eh
Sum of electronic and thermal Energies -1047.285761 Eh
Sum of electronic and thermal Enthalpies -1047.284817 Eh
Sum of electronic and thermal Free Energies -1047.355420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8147 -2.9798 0.9298 4.9291

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5212 -152.0850 -139.7666 -7.9679 -4.0011 -5.2836

Report data Creative Commons License
This HTML file Creative Commons License