GENERAL INFO

Title: 000063375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 2 O 1
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: -919.554792585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1120 1.7864 0.8929 2.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9761 -114.4453 -136.2133 7.7918 0.3834 2.3716

JOB |

Energies

Energy Value Units
SCF Done: -919.554745758 Eh
Zero-point correction 0.344179 Eh
Thermal correction to Energy 0.363743 Eh
Thermal correction to Enthalpy 0.364688 Eh
Thermal correction to Gibbs Free Energy 0.293721 Eh
Sum of electronic and zero-point Energies -919.210567 Eh
Sum of electronic and thermal Energies -919.191002 Eh
Sum of electronic and thermal Enthalpies -919.190058 Eh
Sum of electronic and thermal Free Energies -919.261025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0728 1.8088 -0.8511 2.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1868 -114.4025 -136.2720 -7.5811 0.4001 -1.9703

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