GENERAL INFO

Title: 000264931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N2O
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: -920.724859244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8314 0.1709 0.7844 1.9997

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0039 -104.6622 -137.5320 2.6788 3.4741 -0.5299

JOB |

Energies

Energy Value Units
SCF Done: -920.724832934 Eh
Zero-point correction 0.366173 Eh
Thermal correction to Energy 0.386709 Eh
Thermal correction to Enthalpy 0.387654 Eh
Thermal correction to Gibbs Free Energy 0.317803 Eh
Sum of electronic and zero-point Energies -920.358660 Eh
Sum of electronic and thermal Energies -920.338124 Eh
Sum of electronic and thermal Enthalpies -920.337179 Eh
Sum of electronic and thermal Free Energies -920.407030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8359 0.1183 0.7838 1.9997

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1922 -104.7870 -137.5596 3.4289 3.3892 -0.2978

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