GENERAL INFO

Title: 000216077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19NO2
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: -977.351017936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2293 3.4845 -0.8003 3.5826

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5827 -109.0391 -139.0455 10.9101 -0.0628 -1.1200

JOB |

Energies

Energy Value Units
SCF Done: -977.351068379 Eh
Zero-point correction 0.336489 Eh
Thermal correction to Energy 0.356470 Eh
Thermal correction to Enthalpy 0.357414 Eh
Thermal correction to Gibbs Free Energy 0.288595 Eh
Sum of electronic and zero-point Energies -977.014580 Eh
Sum of electronic and thermal Energies -976.994599 Eh
Sum of electronic and thermal Enthalpies -976.993654 Eh
Sum of electronic and thermal Free Energies -977.062474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7469 -3.4496 0.6128 3.5823

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2477 -112.5655 -139.1821 -12.4031 -0.9112 0.8453

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