GENERAL INFO

Title: 000005044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 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: -1239.31256173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9058 2.4902 1.7860 3.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8152 -149.3111 -164.7851 -12.4541 -27.1309 6.7955

JOB |

Energies

Energy Value Units
SCF Done: -1239.31255393 Eh
Zero-point correction 0.386981 Eh
Thermal correction to Energy 0.412438 Eh
Thermal correction to Enthalpy 0.413382 Eh
Thermal correction to Gibbs Free Energy 0.324209 Eh
Sum of electronic and zero-point Energies -1238.925573 Eh
Sum of electronic and thermal Energies -1238.900116 Eh
Sum of electronic and thermal Enthalpies -1238.899172 Eh
Sum of electronic and thermal Free Energies -1238.988345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9015 -2.4547 1.8389 3.6087

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3508 -149.8893 -163.8747 -11.7188 27.7828 -7.0718

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