GENERAL INFO

Title: 000103096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 24 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: -1337.64226036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6002 -2.4688 -1.3360 2.8705

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1253 -159.5499 -173.9105 -9.2330 2.4109 -5.8753

JOB |

Energies

Energy Value Units
SCF Done: -1337.64222001 Eh
Zero-point correction 0.429827 Eh
Thermal correction to Energy 0.456575 Eh
Thermal correction to Enthalpy 0.457519 Eh
Thermal correction to Gibbs Free Energy 0.368635 Eh
Sum of electronic and zero-point Energies -1337.212393 Eh
Sum of electronic and thermal Energies -1337.185645 Eh
Sum of electronic and thermal Enthalpies -1337.184701 Eh
Sum of electronic and thermal Free Energies -1337.273585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6278 2.7729 0.3984 2.8709

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1524 -164.3816 -168.5271 7.8977 -5.2390 -9.1449

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