GENERAL INFO

Title: 000041436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 N 3 O 2
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: -1164.03598602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8869 -0.9474 0.1446 4.0033

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7178 -134.7691 -161.1429 5.5240 1.8862 -1.9572

JOB |

Energies

Energy Value Units
SCF Done: -1164.03601821 Eh
Zero-point correction 0.377467 Eh
Thermal correction to Energy 0.401412 Eh
Thermal correction to Enthalpy 0.402356 Eh
Thermal correction to Gibbs Free Energy 0.320562 Eh
Sum of electronic and zero-point Energies -1163.658551 Eh
Sum of electronic and thermal Energies -1163.634607 Eh
Sum of electronic and thermal Enthalpies -1163.633662 Eh
Sum of electronic and thermal Free Energies -1163.715456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8796 -0.9391 -0.3141 4.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8712 -135.3332 -159.9492 4.9381 5.7715 4.9424

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