GENERAL INFO

Title: 000201122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -1049.90887083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3295 -3.0559 1.6502 3.4886

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8651 -157.0906 -143.8860 0.7377 -1.9253 -7.2104

JOB |

Energies

Energy Value Units
SCF Done: -1049.90888241 Eh
Zero-point correction 0.366092 Eh
Thermal correction to Energy 0.386689 Eh
Thermal correction to Enthalpy 0.387633 Eh
Thermal correction to Gibbs Free Energy 0.316065 Eh
Sum of electronic and zero-point Energies -1049.542790 Eh
Sum of electronic and thermal Energies -1049.522194 Eh
Sum of electronic and thermal Enthalpies -1049.521250 Eh
Sum of electronic and thermal Free Energies -1049.592818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4472 2.4965 -1.9603 3.4885

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9404 -150.7077 -142.4156 -18.4892 -0.6375 -5.8631

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