GENERAL INFO

Title: 000046478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31141
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: -843.621490229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8394 2.5749 -0.4381 4.6436

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7872 -113.2432 -115.0062 16.9346 -5.0088 1.0285

JOB |

Energies

Energy Value Units
SCF Done: -843.621484755 Eh
Zero-point correction 0.347591 Eh
Thermal correction to Energy 0.365664 Eh
Thermal correction to Enthalpy 0.366608 Eh
Thermal correction to Gibbs Free Energy 0.299633 Eh
Sum of electronic and zero-point Energies -843.273894 Eh
Sum of electronic and thermal Energies -843.255821 Eh
Sum of electronic and thermal Enthalpies -843.254877 Eh
Sum of electronic and thermal Free Energies -843.321852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8346 2.6008 0.3166 4.6442

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4365 -113.3782 -114.9507 -17.8028 -3.9908 -1.3007

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