GENERAL INFO

Title: 000122042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 22 N 2 O 4
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: -1336.44706465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9173 -4.8213 -2.0286 7.1791

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4751 -189.3203 -175.2601 -0.0256 -0.6077 2.6699

JOB |

Energies

Energy Value Units
SCF Done: -1336.44706416 Eh
Zero-point correction 0.404637 Eh
Thermal correction to Energy 0.431251 Eh
Thermal correction to Enthalpy 0.432195 Eh
Thermal correction to Gibbs Free Energy 0.346621 Eh
Sum of electronic and zero-point Energies -1336.042428 Eh
Sum of electronic and thermal Energies -1336.015813 Eh
Sum of electronic and thermal Enthalpies -1336.014869 Eh
Sum of electronic and thermal Free Energies -1336.100444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9293 -4.7922 2.0682 7.1792

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1188 -189.4680 -175.2909 -1.0838 -0.1729 -2.4427

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