GENERAL INFO

Title: 000037305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 N 2 O 1
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: -808.936047466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2202 -1.3066 3.9132 4.1315

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7753 -109.0328 -122.3437 2.3479 0.4910 -2.0006

JOB |

Energies

Energy Value Units
SCF Done: -808.935990802 Eh
Zero-point correction 0.389263 Eh
Thermal correction to Energy 0.410473 Eh
Thermal correction to Enthalpy 0.411417 Eh
Thermal correction to Gibbs Free Energy 0.336727 Eh
Sum of electronic and zero-point Energies -808.546728 Eh
Sum of electronic and thermal Energies -808.525518 Eh
Sum of electronic and thermal Enthalpies -808.524574 Eh
Sum of electronic and thermal Free Energies -808.599263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2209 2.2621 3.4498 4.1312

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8325 -108.7221 -122.6559 2.7077 -0.1082 -1.3983

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