GENERAL INFO

Title: 000118056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108662
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: -807.727336353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5215 1.4014 1.9455 2.8397

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9398 -109.2350 -113.5357 -1.6510 -6.6645 -1.5509

JOB |

Energies

Energy Value Units
SCF Done: -807.727333491 Eh
Zero-point correction 0.370405 Eh
Thermal correction to Energy 0.389544 Eh
Thermal correction to Enthalpy 0.390488 Eh
Thermal correction to Gibbs Free Energy 0.322050 Eh
Sum of electronic and zero-point Energies -807.356928 Eh
Sum of electronic and thermal Energies -807.337789 Eh
Sum of electronic and thermal Enthalpies -807.336845 Eh
Sum of electronic and thermal Free Energies -807.405283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7889 -0.5790 2.1280 2.8397

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6232 -108.8352 -115.6518 0.8508 4.8485 -0.6749

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