GENERAL INFO

Title: 000161544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101628
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: -843.575318944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1516 4.7954 -3.4002 7.8164

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4525 -113.8122 -118.5241 -14.7620 -4.2940 0.3945

JOB |

Energies

Energy Value Units
SCF Done: -843.575327162 Eh
Zero-point correction 0.353686 Eh
Thermal correction to Energy 0.369278 Eh
Thermal correction to Enthalpy 0.370223 Eh
Thermal correction to Gibbs Free Energy 0.312340 Eh
Sum of electronic and zero-point Energies -843.221641 Eh
Sum of electronic and thermal Energies -843.206049 Eh
Sum of electronic and thermal Enthalpies -843.205105 Eh
Sum of electronic and thermal Free Energies -843.262987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0586 4.7346 3.6180 7.8164

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3776 -113.9662 -118.5166 15.2574 -3.7990 -0.7638

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