GENERAL INFO

Title: 000030369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -843.647327928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9485 1.6097 -0.9206 2.0829

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7087 -106.3720 -120.6084 2.8309 -6.5623 2.0681

JOB |

Energies

Energy Value Units
SCF Done: -843.647319418 Eh
Zero-point correction 0.346306 Eh
Thermal correction to Energy 0.366073 Eh
Thermal correction to Enthalpy 0.367018 Eh
Thermal correction to Gibbs Free Energy 0.295410 Eh
Sum of electronic and zero-point Energies -843.301014 Eh
Sum of electronic and thermal Energies -843.281246 Eh
Sum of electronic and thermal Enthalpies -843.280302 Eh
Sum of electronic and thermal Free Energies -843.351910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9651 1.6724 -0.7810 2.0829

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1203 -106.7549 -120.1911 3.6965 -6.5065 3.2134

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