GENERAL INFO

Title: 000217800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26N2O2
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: -884.128531550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3908 1.2049 3.2974 4.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1092 -136.7122 -122.9421 13.2260 -0.5808 -0.3987

JOB |

Energies

Energy Value Units
SCF Done: -884.128360925 Eh
Zero-point correction 0.403084 Eh
Thermal correction to Energy 0.422258 Eh
Thermal correction to Enthalpy 0.423203 Eh
Thermal correction to Gibbs Free Energy 0.353373 Eh
Sum of electronic and zero-point Energies -883.725277 Eh
Sum of electronic and thermal Energies -883.706103 Eh
Sum of electronic and thermal Enthalpies -883.705158 Eh
Sum of electronic and thermal Free Energies -883.774988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4202 -1.4634 3.1603 4.8813

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4293 -136.9541 -123.0830 13.5616 1.2316 -0.4971

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