GENERAL INFO

Title: 000190342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1185.47580180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9812 0.8936 1.4553 3.4357

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8049 -143.8387 -158.6454 3.6808 -7.5599 -1.1408

JOB |

Energies

Energy Value Units
SCF Done: -1185.47584299 Eh
Zero-point correction 0.406433 Eh
Thermal correction to Energy 0.432351 Eh
Thermal correction to Enthalpy 0.433295 Eh
Thermal correction to Gibbs Free Energy 0.349302 Eh
Sum of electronic and zero-point Energies -1185.069410 Eh
Sum of electronic and thermal Energies -1185.043492 Eh
Sum of electronic and thermal Enthalpies -1185.042548 Eh
Sum of electronic and thermal Free Energies -1185.126541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9397 0.7712 1.6015 3.4353

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5424 -143.8039 -159.2318 3.0902 -5.2544 -0.2100

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