GENERAL INFO

Title: 000025195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 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: -1182.92968450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6596 2.1377 0.3579 5.1390

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0449 -135.8872 -149.4810 -14.3568 2.8770 -5.4555

JOB |

Energies

Energy Value Units
SCF Done: -1182.92966481 Eh
Zero-point correction 0.356952 Eh
Thermal correction to Energy 0.382273 Eh
Thermal correction to Enthalpy 0.383217 Eh
Thermal correction to Gibbs Free Energy 0.299774 Eh
Sum of electronic and zero-point Energies -1182.572713 Eh
Sum of electronic and thermal Energies -1182.547392 Eh
Sum of electronic and thermal Enthalpies -1182.546448 Eh
Sum of electronic and thermal Free Energies -1182.629890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5515 -2.1827 0.9667 5.1395

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0832 -135.7224 -151.4865 -15.0992 1.3664 1.4294

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