GENERAL INFO

Title: 000276536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174668
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: -902.304830008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9843 2.7803 2.5842 4.8285

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0665 -122.5435 -132.4539 11.2390 12.1882 7.9562

JOB |

Energies

Energy Value Units
SCF Done: -902.304781555 Eh
Zero-point correction 0.332642 Eh
Thermal correction to Energy 0.352283 Eh
Thermal correction to Enthalpy 0.353227 Eh
Thermal correction to Gibbs Free Energy 0.281661 Eh
Sum of electronic and zero-point Energies -901.972140 Eh
Sum of electronic and thermal Energies -901.952499 Eh
Sum of electronic and thermal Enthalpies -901.951555 Eh
Sum of electronic and thermal Free Energies -902.023121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0325 3.6349 -0.9528 4.8286

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1723 -118.2811 -137.0140 -14.6736 4.9083 -0.0850

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