GENERAL INFO

Title: 000286741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185359
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: -939.268571971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5031 -0.2376 1.1294 1.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9034 -122.7200 -120.5866 3.8047 5.1551 1.5167

JOB |

Energies

Energy Value Units
SCF Done: -939.268557062 Eh
Zero-point correction 0.329477 Eh
Thermal correction to Energy 0.348598 Eh
Thermal correction to Enthalpy 0.349542 Eh
Thermal correction to Gibbs Free Energy 0.280870 Eh
Sum of electronic and zero-point Energies -938.939080 Eh
Sum of electronic and thermal Energies -938.919959 Eh
Sum of electronic and thermal Enthalpies -938.919015 Eh
Sum of electronic and thermal Free Energies -938.987687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5483 -0.4906 1.0210 1.2585

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3534 -120.7344 -122.8724 6.3745 -2.0684 -1.1704

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