GENERAL INFO

Title: 000241393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146566
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: -1187.28685912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0001 1.7170 1.7170

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1066 -167.4804 -153.1411 3.8292 -0.0003 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1187.28685238 Eh
Zero-point correction 0.423581 Eh
Thermal correction to Energy 0.447020 Eh
Thermal correction to Enthalpy 0.447965 Eh
Thermal correction to Gibbs Free Energy 0.367553 Eh
Sum of electronic and zero-point Energies -1186.863271 Eh
Sum of electronic and thermal Energies -1186.839832 Eh
Sum of electronic and thermal Enthalpies -1186.838888 Eh
Sum of electronic and thermal Free Energies -1186.919299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.7169 0.0002 1.7169

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2145 -153.4022 -167.3730 0.0005 4.2834 -0.0005

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