GENERAL INFO

Title: 000040657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 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: -1190.17613511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6431 -1.4573 0.2097 2.2062

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7327 -154.4445 -164.5836 -5.7994 -7.4655 -11.5829

JOB |

Energies

Energy Value Units
SCF Done: -1190.17609198 Eh
Zero-point correction 0.490446 Eh
Thermal correction to Energy 0.521264 Eh
Thermal correction to Enthalpy 0.522208 Eh
Thermal correction to Gibbs Free Energy 0.423836 Eh
Sum of electronic and zero-point Energies -1189.685646 Eh
Sum of electronic and thermal Energies -1189.654828 Eh
Sum of electronic and thermal Enthalpies -1189.653884 Eh
Sum of electronic and thermal Free Energies -1189.752256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5192 1.1599 1.1029 2.2068

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9535 -149.3603 -169.6503 -3.0118 8.2467 7.7327

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