GENERAL INFO

Title: 000266192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H26N2O4
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: -1338.80328006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0004 0.0003 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2370 -175.8146 -172.5814 -4.5597 7.8615 -0.2398

JOB |

Energies

Energy Value Units
SCF Done: -1338.80332539 Eh
Zero-point correction 0.447237 Eh
Thermal correction to Energy 0.477470 Eh
Thermal correction to Enthalpy 0.478414 Eh
Thermal correction to Gibbs Free Energy 0.384851 Eh
Sum of electronic and zero-point Energies -1338.356088 Eh
Sum of electronic and thermal Energies -1338.325856 Eh
Sum of electronic and thermal Enthalpies -1338.324911 Eh
Sum of electronic and thermal Free Energies -1338.418474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0004 0.0003 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0657 -175.9668 -172.5937 -3.5272 -8.0113 -0.0635

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