GENERAL INFO

Title: 000085697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54108
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: -714.380251520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2508 0.6927 0.9721 1.7289

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6971 -98.2253 -107.2666 -1.0108 -1.9223 -1.6225

JOB |

Energies

Energy Value Units
SCF Done: -714.380237180 Eh
Zero-point correction 0.346006 Eh
Thermal correction to Energy 0.364408 Eh
Thermal correction to Enthalpy 0.365352 Eh
Thermal correction to Gibbs Free Energy 0.298092 Eh
Sum of electronic and zero-point Energies -714.034231 Eh
Sum of electronic and thermal Energies -714.015829 Eh
Sum of electronic and thermal Enthalpies -714.014885 Eh
Sum of electronic and thermal Free Energies -714.082145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2226 -0.7215 0.9871 1.7291

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1451 -98.1960 -107.2799 -0.7614 1.4861 1.7127

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