GENERAL INFO

Title: 000005046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4020
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: -1239.31755827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7165 4.6577 0.2410 4.9698

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0295 -149.8140 -162.8603 -27.6284 -21.0165 8.6293

JOB |

Energies

Energy Value Units
SCF Done: -1239.31754889 Eh
Zero-point correction 0.387345 Eh
Thermal correction to Energy 0.411801 Eh
Thermal correction to Enthalpy 0.412745 Eh
Thermal correction to Gibbs Free Energy 0.328816 Eh
Sum of electronic and zero-point Energies -1238.930204 Eh
Sum of electronic and thermal Energies -1238.905748 Eh
Sum of electronic and thermal Enthalpies -1238.904804 Eh
Sum of electronic and thermal Free Energies -1238.988733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8217 4.3335 -1.6126 4.9697

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1791 -144.5958 -167.3567 -33.8184 -7.9378 1.0058

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