GENERAL INFO

Title: 000053961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35035
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: -807.751210949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4107 -1.3018 3.9181 4.1490

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6547 -106.9277 -122.5260 -0.5678 -1.1216 -3.7021

JOB |

Energies

Energy Value Units
SCF Done: -807.751141075 Eh
Zero-point correction 0.370458 Eh
Thermal correction to Energy 0.389900 Eh
Thermal correction to Enthalpy 0.390844 Eh
Thermal correction to Gibbs Free Energy 0.321619 Eh
Sum of electronic and zero-point Energies -807.380683 Eh
Sum of electronic and thermal Energies -807.361241 Eh
Sum of electronic and thermal Enthalpies -807.360297 Eh
Sum of electronic and thermal Free Energies -807.429522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4168 1.6839 -3.7692 4.1492

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7467 -106.3774 -123.1819 0.6645 0.3720 -2.1287

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