GENERAL INFO

Title: 000210078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122568
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: -768.483910656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5506 3.6014 -1.5061 3.9422

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5197 -105.6975 -108.4500 -3.8492 2.4492 0.4135

JOB |

Energies

Energy Value Units
SCF Done: -768.483909656 Eh
Zero-point correction 0.344290 Eh
Thermal correction to Energy 0.361941 Eh
Thermal correction to Enthalpy 0.362885 Eh
Thermal correction to Gibbs Free Energy 0.297798 Eh
Sum of electronic and zero-point Energies -768.139620 Eh
Sum of electronic and thermal Energies -768.121969 Eh
Sum of electronic and thermal Enthalpies -768.121024 Eh
Sum of electronic and thermal Free Energies -768.186112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5603 -3.6824 -1.2913 3.9423

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2512 -105.9154 -108.4447 -3.0686 -1.8947 -0.6735

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