GENERAL INFO

Title: 000265496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166591
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: -977.493380585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2945 -0.5891 -0.3667 2.3971

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2367 -123.0760 -139.1077 -6.7479 2.3768 -2.2823

JOB |

Energies

Energy Value Units
SCF Done: -977.493361265 Eh
Zero-point correction 0.338668 Eh
Thermal correction to Energy 0.358910 Eh
Thermal correction to Enthalpy 0.359854 Eh
Thermal correction to Gibbs Free Energy 0.287657 Eh
Sum of electronic and zero-point Energies -977.154694 Eh
Sum of electronic and thermal Energies -977.134451 Eh
Sum of electronic and thermal Enthalpies -977.133507 Eh
Sum of electronic and thermal Free Energies -977.205705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3082 -0.5458 0.3563 2.3985

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1400 -122.9081 -139.4224 6.9408 0.7161 -0.5462

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