GENERAL INFO

Title: 000008709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 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: -812.491826181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3592 3.9802 -0.1257 3.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5076 -118.5586 -121.0488 18.4418 1.3035 7.1816

JOB |

Energies

Energy Value Units
SCF Done: -812.491850675 Eh
Zero-point correction 0.457648 Eh
Thermal correction to Energy 0.481636 Eh
Thermal correction to Enthalpy 0.482580 Eh
Thermal correction to Gibbs Free Energy 0.399265 Eh
Sum of electronic and zero-point Energies -812.034203 Eh
Sum of electronic and thermal Energies -812.010215 Eh
Sum of electronic and thermal Enthalpies -812.009271 Eh
Sum of electronic and thermal Free Energies -812.092585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3168 3.9843 -0.1123 3.9985

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2091 -120.2771 -120.1594 -18.8313 2.4960 -7.3603

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