GENERAL INFO

Title: 000285538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179226
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: -902.318812855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5493 -1.5759 -1.6802 2.7762

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4284 -128.9278 -135.7558 -0.6498 -2.5579 -3.5693

JOB |

Energies

Energy Value Units
SCF Done: -902.318778477 Eh
Zero-point correction 0.329672 Eh
Thermal correction to Energy 0.350524 Eh
Thermal correction to Enthalpy 0.351468 Eh
Thermal correction to Gibbs Free Energy 0.278333 Eh
Sum of electronic and zero-point Energies -901.989106 Eh
Sum of electronic and thermal Energies -901.968254 Eh
Sum of electronic and thermal Enthalpies -901.967310 Eh
Sum of electronic and thermal Free Energies -902.040445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5620 -1.8740 1.3257 2.7765

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2181 -130.1961 -134.5779 1.7264 -1.0966 4.5776

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