GENERAL INFO

Title: 000295317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H24N2O2
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: -1187.40351072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -4.6832 0.0000 4.6832

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0922 -157.2667 -171.6863 -0.0007 9.7387 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1187.40330630 Eh
Zero-point correction 0.419288 Eh
Thermal correction to Energy 0.446071 Eh
Thermal correction to Enthalpy 0.447015 Eh
Thermal correction to Gibbs Free Energy 0.358826 Eh
Sum of electronic and zero-point Energies -1186.984018 Eh
Sum of electronic and thermal Energies -1186.957236 Eh
Sum of electronic and thermal Enthalpies -1186.956292 Eh
Sum of electronic and thermal Free Energies -1187.044480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -4.6826 -0.0007 4.6826

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6237 -151.5337 -169.1574 -0.0023 10.8560 0.0012

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