GENERAL INFO

Title: 000065833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -768.463296766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5784 -3.5339 -1.9977 4.1004

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9740 -109.0911 -104.8246 0.6113 -2.2279 -0.0692

JOB |

Energies

Energy Value Units
SCF Done: -768.463266125 Eh
Zero-point correction 0.341929 Eh
Thermal correction to Energy 0.360997 Eh
Thermal correction to Enthalpy 0.361941 Eh
Thermal correction to Gibbs Free Energy 0.292699 Eh
Sum of electronic and zero-point Energies -768.121337 Eh
Sum of electronic and thermal Energies -768.102269 Eh
Sum of electronic and thermal Enthalpies -768.101325 Eh
Sum of electronic and thermal Free Energies -768.170567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6208 -3.3707 2.2517 4.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2174 -108.9353 -105.1210 -1.4210 -1.7900 0.5928

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