GENERAL INFO

Title: 000026692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 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: -714.395697761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8908 -0.8578 1.6767 2.0834

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3097 -99.2878 -106.1914 -2.7623 -2.3700 -7.4909

JOB |

Energies

Energy Value Units
SCF Done: -714.395721942 Eh
Zero-point correction 0.349058 Eh
Thermal correction to Energy 0.366631 Eh
Thermal correction to Enthalpy 0.367575 Eh
Thermal correction to Gibbs Free Energy 0.302539 Eh
Sum of electronic and zero-point Energies -714.046664 Eh
Sum of electronic and thermal Energies -714.029091 Eh
Sum of electronic and thermal Enthalpies -714.028147 Eh
Sum of electronic and thermal Free Energies -714.093183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8879 0.9107 1.6501 2.0834

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4498 -99.2503 -106.4341 -2.8083 1.7922 7.4298

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