GENERAL INFO

Title: 000039350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 N 2 O 2
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: -1039.84905465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8449 0.7949 -1.5931 1.9707

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1683 -149.4974 -144.9303 13.8300 -0.7200 -6.8002

JOB |

Energies

Energy Value Units
SCF Done: -1039.84898835 Eh
Zero-point correction 0.490736 Eh
Thermal correction to Energy 0.514621 Eh
Thermal correction to Enthalpy 0.515565 Eh
Thermal correction to Gibbs Free Energy 0.435798 Eh
Sum of electronic and zero-point Energies -1039.358252 Eh
Sum of electronic and thermal Energies -1039.334368 Eh
Sum of electronic and thermal Enthalpies -1039.333424 Eh
Sum of electronic and thermal Free Energies -1039.413191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4287 0.9245 1.6872 1.9710

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9368 -156.6115 -144.8862 -9.8705 -1.7556 4.9186

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