GENERAL INFO

Title: 000176019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 N 3 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1089.42144733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5509 1.4994 0.0001 10.6569

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3715 -92.0015 -153.8894 -15.3657 -0.0105 0.0115

JOB |

Energies

Energy Value Units
SCF Done: -1089.42148170 Eh
Zero-point correction 0.389990 Eh
Thermal correction to Energy 0.410297 Eh
Thermal correction to Enthalpy 0.411241 Eh
Thermal correction to Gibbs Free Energy 0.341971 Eh
Sum of electronic and zero-point Energies -1089.031491 Eh
Sum of electronic and thermal Energies -1089.011185 Eh
Sum of electronic and thermal Enthalpies -1089.010241 Eh
Sum of electronic and thermal Free Energies -1089.079510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5782 -1.3867 0.0011 10.6687

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4201 -90.9004 -153.8893 -16.0488 0.0122 -0.0123

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