GENERAL INFO

Title: 000088355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 35 N 1 O 3
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: -1062.09901045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6493 -1.5954 -1.9262 2.9959

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7522 -136.8320 -149.0180 -14.2590 -4.5432 -9.9073

JOB |

Energies

Energy Value Units
SCF Done: -1062.09904504 Eh
Zero-point correction 0.515910 Eh
Thermal correction to Energy 0.545169 Eh
Thermal correction to Enthalpy 0.546113 Eh
Thermal correction to Gibbs Free Energy 0.451068 Eh
Sum of electronic and zero-point Energies -1061.583135 Eh
Sum of electronic and thermal Energies -1061.553876 Eh
Sum of electronic and thermal Enthalpies -1061.552932 Eh
Sum of electronic and thermal Free Energies -1061.647977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5612 1.6359 1.9652 2.9959

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4675 -137.0720 -149.1975 14.2664 4.7701 -10.3788

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