GENERAL INFO

Title: 000157515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95023
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: -768.495262269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7703 -3.8974 0.1340 4.2827

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7993 -117.1523 -102.9334 6.7262 -3.8173 1.0750

JOB |

Energies

Energy Value Units
SCF Done: -768.495312030 Eh
Zero-point correction 0.349276 Eh
Thermal correction to Energy 0.364084 Eh
Thermal correction to Enthalpy 0.365028 Eh
Thermal correction to Gibbs Free Energy 0.308106 Eh
Sum of electronic and zero-point Energies -768.146036 Eh
Sum of electronic and thermal Energies -768.131228 Eh
Sum of electronic and thermal Enthalpies -768.130284 Eh
Sum of electronic and thermal Free Energies -768.187206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6096 3.8850 -0.8124 4.2830

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3768 -116.7966 -103.9464 -5.7265 4.8318 3.7188

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