GENERAL INFO

Title: 000096754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64078
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: -1187.28631366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 4.1142 -0.0001 4.1142

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3129 -164.8653 -149.4876 -0.0005 -6.0275 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -1187.28633323 Eh
Zero-point correction 0.423482 Eh
Thermal correction to Energy 0.446923 Eh
Thermal correction to Enthalpy 0.447867 Eh
Thermal correction to Gibbs Free Energy 0.367384 Eh
Sum of electronic and zero-point Energies -1186.862851 Eh
Sum of electronic and thermal Energies -1186.839410 Eh
Sum of electronic and thermal Enthalpies -1186.838466 Eh
Sum of electronic and thermal Free Energies -1186.918950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.1128 -0.0001 4.1128

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1168 -164.8758 -148.6872 0.0004 4.6251 0.0005

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