GENERAL INFO

Title: 000032212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19756
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: -1185.40158566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0365 -2.2166 0.7303 3.0974

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9924 -138.7211 -157.5784 -22.1949 1.7424 -7.1085

JOB |

Energies

Energy Value Units
SCF Done: -1185.40153665 Eh
Zero-point correction 0.403508 Eh
Thermal correction to Energy 0.430180 Eh
Thermal correction to Enthalpy 0.431124 Eh
Thermal correction to Gibbs Free Energy 0.343039 Eh
Sum of electronic and zero-point Energies -1184.998029 Eh
Sum of electronic and thermal Energies -1184.971356 Eh
Sum of electronic and thermal Enthalpies -1184.970412 Eh
Sum of electronic and thermal Free Energies -1185.058498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8621 2.4722 -0.1329 3.0978

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5324 -140.0706 -158.7891 22.3350 7.6096 1.1118

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