GENERAL INFO

Title: 000022803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16504
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: -813.656538940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8636 4.1700 -2.0299 4.9982

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7056 -149.7800 -120.0255 7.7193 -1.0723 5.7911

JOB |

Energies

Energy Value Units
SCF Done: -813.656529540 Eh
Zero-point correction 0.478013 Eh
Thermal correction to Energy 0.503444 Eh
Thermal correction to Enthalpy 0.504388 Eh
Thermal correction to Gibbs Free Energy 0.416221 Eh
Sum of electronic and zero-point Energies -813.178517 Eh
Sum of electronic and thermal Energies -813.153086 Eh
Sum of electronic and thermal Enthalpies -813.152142 Eh
Sum of electronic and thermal Free Energies -813.240309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9861 -3.8176 2.5424 4.9982

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7552 -147.4342 -122.4273 -7.8890 2.3471 9.7270

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