GENERAL INFO

Title: 000033082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22122
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: -1049.87942083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0871 -5.7199 2.1628 7.3552

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2564 -147.8600 -141.2419 2.1174 -1.4475 0.6892

JOB |

Energies

Energy Value Units
SCF Done: -1049.87937491 Eh
Zero-point correction 0.363410 Eh
Thermal correction to Energy 0.385115 Eh
Thermal correction to Enthalpy 0.386059 Eh
Thermal correction to Gibbs Free Energy 0.309260 Eh
Sum of electronic and zero-point Energies -1049.515965 Eh
Sum of electronic and thermal Energies -1049.494260 Eh
Sum of electronic and thermal Enthalpies -1049.493316 Eh
Sum of electronic and thermal Free Energies -1049.570115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8154 -6.2768 0.3787 7.3552

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5220 -148.0114 -141.0051 2.4926 -4.7384 -3.0970

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