GENERAL INFO

Title: 000030977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 N 2 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: -959.157484978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8383 -1.9997 -0.2545 2.7282

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8369 -129.0120 -118.1027 23.7792 -11.1264 -7.1183

JOB |

Energies

Energy Value Units
SCF Done: -959.157437021 Eh
Zero-point correction 0.402361 Eh
Thermal correction to Energy 0.424222 Eh
Thermal correction to Enthalpy 0.425167 Eh
Thermal correction to Gibbs Free Energy 0.348855 Eh
Sum of electronic and zero-point Energies -958.755076 Eh
Sum of electronic and thermal Energies -958.733215 Eh
Sum of electronic and thermal Enthalpies -958.732271 Eh
Sum of electronic and thermal Free Energies -958.808582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8602 -1.8493 0.7490 2.7279

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1672 -124.1665 -122.6924 -25.4491 -4.7073 8.5739

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