GENERAL INFO

Title: 000058369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 34 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: -813.717310768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1227 -0.4139 -3.4785 3.5052

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0455 -120.8780 -119.2051 4.7196 6.1702 -4.0377

JOB |

Energies

Energy Value Units
SCF Done: -813.717285208 Eh
Zero-point correction 0.479318 Eh
Thermal correction to Energy 0.504729 Eh
Thermal correction to Enthalpy 0.505673 Eh
Thermal correction to Gibbs Free Energy 0.417639 Eh
Sum of electronic and zero-point Energies -813.237967 Eh
Sum of electronic and thermal Energies -813.212557 Eh
Sum of electronic and thermal Enthalpies -813.211612 Eh
Sum of electronic and thermal Free Energies -813.299647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1170 0.0624 -3.5024 3.5049

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0592 -120.0537 -120.1689 4.0862 -6.7187 4.0299

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