GENERAL INFO

Title: 000181652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 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: -1238.13844524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0597 -5.6562 -0.6688 6.0566

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3180 -170.1858 -159.4796 22.9848 -4.6926 -1.1547

JOB |

Energies

Energy Value Units
SCF Done: -1238.13851466 Eh
Zero-point correction 0.365701 Eh
Thermal correction to Energy 0.388279 Eh
Thermal correction to Enthalpy 0.389223 Eh
Thermal correction to Gibbs Free Energy 0.313904 Eh
Sum of electronic and zero-point Energies -1237.772814 Eh
Sum of electronic and thermal Energies -1237.750236 Eh
Sum of electronic and thermal Enthalpies -1237.749292 Eh
Sum of electronic and thermal Free Energies -1237.824611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0052 -5.2539 -0.2160 6.0565

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4969 -162.8019 -161.7650 -23.1871 -6.7172 -3.3665

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