GENERAL INFO

Title: 000288818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19NO
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: -864.219221599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3633 3.7565 0.3106 3.7868

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6390 -127.5363 -122.5254 -2.3408 7.9991 5.6042

JOB |

Energies

Energy Value Units
SCF Done: -864.219182701 Eh
Zero-point correction 0.330207 Eh
Thermal correction to Energy 0.346799 Eh
Thermal correction to Enthalpy 0.347743 Eh
Thermal correction to Gibbs Free Energy 0.285802 Eh
Sum of electronic and zero-point Energies -863.888976 Eh
Sum of electronic and thermal Energies -863.872384 Eh
Sum of electronic and thermal Enthalpies -863.871439 Eh
Sum of electronic and thermal Free Energies -863.933381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2796 3.7763 0.0381 3.7868

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7867 -126.8868 -123.2609 -2.0418 8.1249 6.0331

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