GENERAL INFO

Title: 000113842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -1187.53037792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0281 2.6012 -0.0219 2.6015

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4590 -144.9994 -193.8538 0.0654 -3.5122 -0.1108

JOB |

Energies

Energy Value Units
SCF Done: -1187.53029736 Eh
Zero-point correction 0.446669 Eh
Thermal correction to Energy 0.472571 Eh
Thermal correction to Enthalpy 0.473515 Eh
Thermal correction to Gibbs Free Energy 0.387904 Eh
Sum of electronic and zero-point Energies -1187.083629 Eh
Sum of electronic and thermal Energies -1187.057727 Eh
Sum of electronic and thermal Enthalpies -1187.056783 Eh
Sum of electronic and thermal Free Energies -1187.142393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0272 2.6014 -0.0163 2.6016

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6567 -144.6394 -175.6587 -0.1613 -15.8890 -0.0805

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