GENERAL INFO

Title: 000296799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189489
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: -939.376451265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3682 -2.5349 2.4508 3.7821

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8384 -110.8752 -134.7911 0.7037 -3.0091 0.8454

JOB |

Energies

Energy Value Units
SCF Done: -939.376505438 Eh
Zero-point correction 0.330798 Eh
Thermal correction to Energy 0.350835 Eh
Thermal correction to Enthalpy 0.351779 Eh
Thermal correction to Gibbs Free Energy 0.279089 Eh
Sum of electronic and zero-point Energies -939.045708 Eh
Sum of electronic and thermal Energies -939.025670 Eh
Sum of electronic and thermal Enthalpies -939.024726 Eh
Sum of electronic and thermal Free Energies -939.097416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4776 2.0070 2.8449 3.7822

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7085 -111.8444 -134.6965 0.1423 2.4433 2.5777

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