GENERAL INFO

Title: 000158994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1259.16866806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5470 -5.2966 -0.4263 7.6814

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.5782 -133.3893 -163.3436 -4.9446 -6.3593 8.1197

JOB |

Energies

Energy Value Units
SCF Done: -1259.16870021 Eh
Zero-point correction 0.371194 Eh
Thermal correction to Energy 0.397451 Eh
Thermal correction to Enthalpy 0.398395 Eh
Thermal correction to Gibbs Free Energy 0.308417 Eh
Sum of electronic and zero-point Energies -1258.797506 Eh
Sum of electronic and thermal Energies -1258.771249 Eh
Sum of electronic and thermal Enthalpies -1258.770305 Eh
Sum of electronic and thermal Free Energies -1258.860283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9559 4.7852 -0.7915 7.6810

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.8653 -131.9928 -165.4804 12.1408 5.3147 0.4341

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