GENERAL INFO

Title: 000059425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 N 1 O 2
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: -790.761302558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4199 1.1339 1.2101 1.7107

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1258 -113.9838 -109.2218 2.6966 1.6036 0.0795

JOB |

Energies

Energy Value Units
SCF Done: -790.761241727 Eh
Zero-point correction 0.378954 Eh
Thermal correction to Energy 0.395553 Eh
Thermal correction to Enthalpy 0.396497 Eh
Thermal correction to Gibbs Free Energy 0.334125 Eh
Sum of electronic and zero-point Energies -790.382288 Eh
Sum of electronic and thermal Energies -790.365689 Eh
Sum of electronic and thermal Enthalpies -790.364745 Eh
Sum of electronic and thermal Free Energies -790.427116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4231 -1.3762 0.9242 1.7109

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1792 -113.7189 -109.4418 2.6116 -1.0793 -1.1984

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