GENERAL INFO

Title: 000192213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 N 1 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: -984.611594955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4641 -1.3582 -0.2320 4.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8068 -132.7104 -140.1365 5.9372 -19.0075 0.4915

JOB |

Energies

Energy Value Units
SCF Done: -984.611585512 Eh
Zero-point correction 0.474721 Eh
Thermal correction to Energy 0.496986 Eh
Thermal correction to Enthalpy 0.497930 Eh
Thermal correction to Gibbs Free Energy 0.424940 Eh
Sum of electronic and zero-point Energies -984.136864 Eh
Sum of electronic and thermal Energies -984.114600 Eh
Sum of electronic and thermal Enthalpies -984.113656 Eh
Sum of electronic and thermal Free Energies -984.186646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4762 -1.3245 0.1879 4.6718

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.9240 -132.8858 -140.4728 -5.1062 -19.7226 -0.2733

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