GENERAL INFO

Title: 000128363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66126
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: -1086.84653863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7586 1.4335 -1.3585 7.0413

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1939 -128.5469 -137.7100 -17.6845 -11.7775 3.6218

JOB |

Energies

Energy Value Units
SCF Done: -1086.84651664 Eh
Zero-point correction 0.352288 Eh
Thermal correction to Energy 0.372504 Eh
Thermal correction to Enthalpy 0.373448 Eh
Thermal correction to Gibbs Free Energy 0.302905 Eh
Sum of electronic and zero-point Energies -1086.494228 Eh
Sum of electronic and thermal Energies -1086.474013 Eh
Sum of electronic and thermal Enthalpies -1086.473068 Eh
Sum of electronic and thermal Free Energies -1086.543612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8211 -1.2101 1.2588 7.0411

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7649 -127.3320 -137.9190 16.7454 12.1335 3.7465

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