GENERAL INFO

Title: 000107041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 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: -1375.69794232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8155 3.1807 5.9380 6.9766

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0134 -152.9403 -199.9038 2.7614 7.0710 -14.8078

JOB |

Energies

Energy Value Units
SCF Done: -1375.69791277 Eh
Zero-point correction 0.435008 Eh
Thermal correction to Energy 0.463255 Eh
Thermal correction to Enthalpy 0.464199 Eh
Thermal correction to Gibbs Free Energy 0.376091 Eh
Sum of electronic and zero-point Energies -1375.262905 Eh
Sum of electronic and thermal Energies -1375.234658 Eh
Sum of electronic and thermal Enthalpies -1375.233713 Eh
Sum of electronic and thermal Free Energies -1375.321822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9344 -3.0563 -5.9658 6.9767

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5162 -152.9094 -199.0633 -3.6238 -8.1488 -14.1782

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