GENERAL INFO

Title: 000040696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 33 N 1 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: -1136.07933969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3784 -1.0450 -1.3952 2.2223

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4659 -137.5259 -159.3113 -1.6765 3.9642 -6.4822

JOB |

Energies

Energy Value Units
SCF Done: -1136.07932586 Eh
Zero-point correction 0.494554 Eh
Thermal correction to Energy 0.525024 Eh
Thermal correction to Enthalpy 0.525968 Eh
Thermal correction to Gibbs Free Energy 0.429231 Eh
Sum of electronic and zero-point Energies -1135.584772 Eh
Sum of electronic and thermal Energies -1135.554302 Eh
Sum of electronic and thermal Enthalpies -1135.553358 Eh
Sum of electronic and thermal Free Energies -1135.650095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7148 0.6926 1.2302 2.2212

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3739 -140.6920 -156.5029 -0.3933 -7.0948 -7.7594

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