GENERAL INFO

Title: 000220584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N2O2
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: -805.485983495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7189 0.4748 0.1680 6.7377

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0294 -105.8247 -109.8288 -1.1883 -5.5030 -2.0420

JOB |

Energies

Energy Value Units
SCF Done: -805.485994560 Eh
Zero-point correction 0.338476 Eh
Thermal correction to Energy 0.358258 Eh
Thermal correction to Enthalpy 0.359202 Eh
Thermal correction to Gibbs Free Energy 0.286287 Eh
Sum of electronic and zero-point Energies -805.147518 Eh
Sum of electronic and thermal Energies -805.127737 Eh
Sum of electronic and thermal Enthalpies -805.126793 Eh
Sum of electronic and thermal Free Energies -805.199707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7136 -0.5006 0.2677 6.7376

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4844 -105.6946 -110.0956 -1.2549 5.8752 1.9239

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