GENERAL INFO

Title: 000051867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1298.42478541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4960 -2.6584 0.0009 2.7043

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5163 -159.9765 -159.1861 -0.6850 -0.0022 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -1298.42478434 Eh
Zero-point correction 0.401489 Eh
Thermal correction to Energy 0.426488 Eh
Thermal correction to Enthalpy 0.427432 Eh
Thermal correction to Gibbs Free Energy 0.341874 Eh
Sum of electronic and zero-point Energies -1298.023295 Eh
Sum of electronic and thermal Energies -1297.998297 Eh
Sum of electronic and thermal Enthalpies -1297.997353 Eh
Sum of electronic and thermal Free Energies -1298.082910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5038 2.6570 0.0009 2.7043

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5268 -159.9291 -159.1861 -0.5322 0.0022 -0.0034

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