GENERAL INFO

Title: 000124588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 23 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: -1241.40950527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7269 -2.8345 2.4222 3.7987

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.3845 -159.2959 -173.4401 0.1344 -8.9093 1.3831

JOB |

Energies

Energy Value Units
SCF Done: -1241.40950717 Eh
Zero-point correction 0.413172 Eh
Thermal correction to Energy 0.439013 Eh
Thermal correction to Enthalpy 0.439957 Eh
Thermal correction to Gibbs Free Energy 0.356364 Eh
Sum of electronic and zero-point Energies -1240.996336 Eh
Sum of electronic and thermal Energies -1240.970494 Eh
Sum of electronic and thermal Enthalpies -1240.969550 Eh
Sum of electronic and thermal Free Energies -1241.053143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7371 2.8848 2.3590 3.7987

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.4326 -159.7021 -173.4469 0.1586 8.8097 -1.8569

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