GENERAL INFO

Title: 000142979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 24 N 2 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: -1187.34200789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 4.1004 -0.0025 4.1004

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0530 -165.2367 -168.9309 -0.0224 -45.1742 -0.0100

JOB |

Energies

Energy Value Units
SCF Done: -1187.34199354 Eh
Zero-point correction 0.423992 Eh
Thermal correction to Energy 0.448131 Eh
Thermal correction to Enthalpy 0.449075 Eh
Thermal correction to Gibbs Free Energy 0.367715 Eh
Sum of electronic and zero-point Energies -1186.918001 Eh
Sum of electronic and thermal Energies -1186.893863 Eh
Sum of electronic and thermal Enthalpies -1186.892919 Eh
Sum of electronic and thermal Free Energies -1186.974279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -0.0012 4.1004 4.1004

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9397 -168.0442 -167.5427 45.3692 0.0100 -0.0032

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