GENERAL INFO

Title: 000279864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19N3O2
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: -1048.77625746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8434 -0.5071 1.6452 4.2113

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3431 -140.7215 -138.5479 7.5039 17.9998 4.0384

JOB |

Energies

Energy Value Units
SCF Done: -1048.77622959 Eh
Zero-point correction 0.340829 Eh
Thermal correction to Energy 0.361888 Eh
Thermal correction to Enthalpy 0.362832 Eh
Thermal correction to Gibbs Free Energy 0.288580 Eh
Sum of electronic and zero-point Energies -1048.435401 Eh
Sum of electronic and thermal Energies -1048.414342 Eh
Sum of electronic and thermal Enthalpies -1048.413398 Eh
Sum of electronic and thermal Free Energies -1048.487650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8114 0.0502 -1.7902 4.2112

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2941 -140.0827 -141.1165 -10.8598 15.7913 -2.9354

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