GENERAL INFO

Title: 000196234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -731.568333925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4012 -0.3440 1.1681 1.8564

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1991 -102.9883 -103.4961 2.4802 -3.5069 1.2098

JOB |

Energies

Energy Value Units
SCF Done: -731.568027575 Eh
Zero-point correction 0.361885 Eh
Thermal correction to Energy 0.377485 Eh
Thermal correction to Enthalpy 0.378430 Eh
Thermal correction to Gibbs Free Energy 0.318221 Eh
Sum of electronic and zero-point Energies -731.206142 Eh
Sum of electronic and thermal Energies -731.190542 Eh
Sum of electronic and thermal Enthalpies -731.189598 Eh
Sum of electronic and thermal Free Energies -731.249807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3743 0.8096 0.9505 1.8567

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5295 -102.3538 -104.2858 -1.7625 -3.2965 -0.7916

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