GENERAL INFO

Title: 000083448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 N 2 O 2
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -887.140402078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8296 0.1212 -0.0549 0.8402

Quadrupole moment

XX YY ZZ XY XZ YZ
70.1843 -100.0240 -102.2568 3.2820 3.6043 -3.0218

JOB |

Energies

Energy Value Units
SCF Done: -887.140390004 Eh
Zero-point correction 0.472657 Eh
Thermal correction to Energy 0.494717 Eh
Thermal correction to Enthalpy 0.495661 Eh
Thermal correction to Gibbs Free Energy 0.420642 Eh
Sum of electronic and zero-point Energies -886.667733 Eh
Sum of electronic and thermal Energies -886.645673 Eh
Sum of electronic and thermal Enthalpies -886.644729 Eh
Sum of electronic and thermal Free Energies -886.719748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1777 0.0975 -0.3562 0.4098

Quadrupole moment

XX YY ZZ XY XZ YZ
70.1402 -99.8612 -102.4310 -3.9344 1.9962 2.9882

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