GENERAL INFO

Title: 000029106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: -807.729330331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5912 0.7561 0.8424 1.2770

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4640 -98.2039 -120.7314 -15.5421 4.2339 -0.3603

JOB |

Energies

Energy Value Units
SCF Done: -807.729319701 Eh
Zero-point correction 0.369141 Eh
Thermal correction to Energy 0.389629 Eh
Thermal correction to Enthalpy 0.390574 Eh
Thermal correction to Gibbs Free Energy 0.317844 Eh
Sum of electronic and zero-point Energies -807.360179 Eh
Sum of electronic and thermal Energies -807.339690 Eh
Sum of electronic and thermal Enthalpies -807.338746 Eh
Sum of electronic and thermal Free Energies -807.411475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5914 -0.8661 -0.7287 1.2771

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7692 -99.2338 -120.6488 15.5460 -5.8541 -2.5314

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