GENERAL INFO

Title: 000035895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -882.904580015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2300 -0.7728 2.6507 2.7706

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3696 -114.4570 -122.0127 -0.7104 -1.6248 -2.1580

JOB |

Energies

Energy Value Units
SCF Done: -882.904524039 Eh
Zero-point correction 0.373618 Eh
Thermal correction to Energy 0.393737 Eh
Thermal correction to Enthalpy 0.394682 Eh
Thermal correction to Gibbs Free Energy 0.324407 Eh
Sum of electronic and zero-point Energies -882.530906 Eh
Sum of electronic and thermal Energies -882.510787 Eh
Sum of electronic and thermal Enthalpies -882.509842 Eh
Sum of electronic and thermal Free Energies -882.580117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1979 1.3230 -2.4256 2.7700

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4787 -113.9149 -122.6453 0.5773 1.4089 -0.3439

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