GENERAL INFO

Title: 000112386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1241.86006032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.4255 2.0865 -0.2735 25.5124

Quadrupole moment

XX YY ZZ XY XZ YZ
65.4670 -132.3058 -167.2096 4.9068 -2.5719 5.8529

JOB |

Energies

Energy Value Units
SCF Done: -1241.86004894 Eh
Zero-point correction 0.430292 Eh
Thermal correction to Energy 0.455404 Eh
Thermal correction to Enthalpy 0.456348 Eh
Thermal correction to Gibbs Free Energy 0.374803 Eh
Sum of electronic and zero-point Energies -1241.429757 Eh
Sum of electronic and thermal Energies -1241.404645 Eh
Sum of electronic and thermal Enthalpies -1241.403700 Eh
Sum of electronic and thermal Free Energies -1241.485246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-24.2841 1.9304 0.7514 24.3722

Quadrupole moment

XX YY ZZ XY XZ YZ
53.7457 -131.6342 -168.0062 -4.1313 -5.0032 -1.6995

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