GENERAL INFO

Title: 000283241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19NO
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: -902.284508703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0376 0.3477 -1.4901 2.5482

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0864 -127.7447 -125.9639 7.9719 -6.8868 3.2619

JOB |

Energies

Energy Value Units
SCF Done: -902.284480114 Eh
Zero-point correction 0.334352 Eh
Thermal correction to Energy 0.352924 Eh
Thermal correction to Enthalpy 0.353868 Eh
Thermal correction to Gibbs Free Energy 0.285367 Eh
Sum of electronic and zero-point Energies -901.950128 Eh
Sum of electronic and thermal Energies -901.931556 Eh
Sum of electronic and thermal Enthalpies -901.930612 Eh
Sum of electronic and thermal Free Energies -901.999113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3362 1.2867 -1.7469 2.5481

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1124 -130.8314 -127.6079 -2.5072 -2.3382 6.6784

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