GENERAL INFO

Title: 000063949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 23 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1166.29455581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6336 1.0206 -1.0849 3.0256

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9216 -148.7879 -166.5391 -14.4420 0.9732 3.2433

JOB |

Energies

Energy Value Units
SCF Done: -1166.29455334 Eh
Zero-point correction 0.411323 Eh
Thermal correction to Energy 0.436049 Eh
Thermal correction to Enthalpy 0.436993 Eh
Thermal correction to Gibbs Free Energy 0.351376 Eh
Sum of electronic and zero-point Energies -1165.883231 Eh
Sum of electronic and thermal Energies -1165.858505 Eh
Sum of electronic and thermal Enthalpies -1165.857561 Eh
Sum of electronic and thermal Free Energies -1165.943178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6381 -0.9556 1.1320 3.0256

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7563 -148.2558 -166.7885 14.4326 -1.5026 2.8262

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