GENERAL INFO

Title: 000051252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 N 2 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: -1114.54618916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9023 -0.9945 -1.0682 2.3977

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2874 -152.6693 -166.7764 -2.8323 0.0297 -2.6956

JOB |

Energies

Energy Value Units
SCF Done: -1114.54618033 Eh
Zero-point correction 0.466420 Eh
Thermal correction to Energy 0.489460 Eh
Thermal correction to Enthalpy 0.490404 Eh
Thermal correction to Gibbs Free Energy 0.414555 Eh
Sum of electronic and zero-point Energies -1114.079760 Eh
Sum of electronic and thermal Energies -1114.056721 Eh
Sum of electronic and thermal Enthalpies -1114.055776 Eh
Sum of electronic and thermal Free Energies -1114.131625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9650 -0.8534 1.0748 2.3968

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6009 -152.4111 -166.5428 2.6213 0.1928 3.3954

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