GENERAL INFO

Title: 000206147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19NO2
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: -939.346583933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4372 -1.2028 -2.0879 4.1977

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7934 -116.6928 -135.1073 15.2196 2.5686 -5.1236

JOB |

Energies

Energy Value Units
SCF Done: -939.346586324 Eh
Zero-point correction 0.331002 Eh
Thermal correction to Energy 0.350798 Eh
Thermal correction to Enthalpy 0.351742 Eh
Thermal correction to Gibbs Free Energy 0.282588 Eh
Sum of electronic and zero-point Energies -939.015584 Eh
Sum of electronic and thermal Energies -938.995788 Eh
Sum of electronic and thermal Enthalpies -938.994844 Eh
Sum of electronic and thermal Free Energies -939.063998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4533 1.1808 -2.0738 4.1977

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5651 -117.0074 -135.7514 14.8975 -4.8291 3.7610

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