GENERAL INFO

Title: 000175995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 36 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: -1042.23941718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -2.5764 -0.0004 2.5764

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1729 -146.6122 -152.2038 0.0050 -10.4287 0.0060

JOB |

Energies

Energy Value Units
SCF Done: -1042.23941313 Eh
Zero-point correction 0.526402 Eh
Thermal correction to Energy 0.554787 Eh
Thermal correction to Enthalpy 0.555732 Eh
Thermal correction to Gibbs Free Energy 0.465208 Eh
Sum of electronic and zero-point Energies -1041.713011 Eh
Sum of electronic and thermal Energies -1041.684626 Eh
Sum of electronic and thermal Enthalpies -1041.683682 Eh
Sum of electronic and thermal Free Energies -1041.774206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 2.5764 0.0006 2.5764

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1187 -147.1970 -152.2581 -0.0059 10.3343 0.0000

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