GENERAL INFO

Title: 000191664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 3 O 3
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: -1164.30875288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3109 -0.7697 3.3054 3.4081

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1866 -150.5315 -155.8028 -2.1981 5.3117 0.6423

JOB |

Energies

Energy Value Units
SCF Done: -1164.30875440 Eh
Zero-point correction 0.393379 Eh
Thermal correction to Energy 0.419002 Eh
Thermal correction to Enthalpy 0.419946 Eh
Thermal correction to Gibbs Free Energy 0.332565 Eh
Sum of electronic and zero-point Energies -1163.915376 Eh
Sum of electronic and thermal Energies -1163.889753 Eh
Sum of electronic and thermal Enthalpies -1163.888809 Eh
Sum of electronic and thermal Free Energies -1163.976189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3503 0.3763 3.3685 3.4075

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8278 -150.3260 -155.7436 2.1689 -6.2643 -1.6389

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