GENERAL INFO

Title: 000089523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58041
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: -807.716635414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8517 -0.6185 -0.7496 2.0912

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7176 -105.3903 -119.3736 15.5822 6.3597 -0.7013

JOB |

Energies

Energy Value Units
SCF Done: -807.716629702 Eh
Zero-point correction 0.373669 Eh
Thermal correction to Energy 0.392125 Eh
Thermal correction to Enthalpy 0.393070 Eh
Thermal correction to Gibbs Free Energy 0.324866 Eh
Sum of electronic and zero-point Energies -807.342961 Eh
Sum of electronic and thermal Energies -807.324504 Eh
Sum of electronic and thermal Enthalpies -807.323560 Eh
Sum of electronic and thermal Free Energies -807.391763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8580 -0.5900 -0.7565 2.0911

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4084 -105.5485 -119.4289 15.4085 6.5208 -0.4768

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