GENERAL INFO

Title: 000118057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90386
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: -768.462489458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2314 3.2202 -2.2361 4.1093

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1907 -101.8080 -101.9462 -0.0202 0.0829 -1.6230

JOB |

Energies

Energy Value Units
SCF Done: -768.462451844 Eh
Zero-point correction 0.342631 Eh
Thermal correction to Energy 0.360395 Eh
Thermal correction to Enthalpy 0.361339 Eh
Thermal correction to Gibbs Free Energy 0.294682 Eh
Sum of electronic and zero-point Energies -768.119821 Eh
Sum of electronic and thermal Energies -768.102057 Eh
Sum of electronic and thermal Enthalpies -768.101113 Eh
Sum of electronic and thermal Free Energies -768.167770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2711 2.4183 -2.4251 4.1094

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2375 -102.8937 -101.8725 0.2508 -0.8224 -1.0631

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