GENERAL INFO

Title: 000133741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68180
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: -882.891135274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9794 1.5353 0.2925 1.8444

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0722 -137.6310 -123.6767 -5.8095 -0.0449 3.3231

JOB |

Energies

Energy Value Units
SCF Done: -882.891122007 Eh
Zero-point correction 0.372425 Eh
Thermal correction to Energy 0.393593 Eh
Thermal correction to Enthalpy 0.394537 Eh
Thermal correction to Gibbs Free Energy 0.319571 Eh
Sum of electronic and zero-point Energies -882.518697 Eh
Sum of electronic and thermal Energies -882.497529 Eh
Sum of electronic and thermal Enthalpies -882.496585 Eh
Sum of electronic and thermal Free Energies -882.571551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0396 -1.5213 0.0894 1.8447

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8628 -136.0680 -124.6651 -6.8219 -0.5069 -4.9535

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