GENERAL INFO

Title: 000127907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66357
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: -790.708664398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2874 1.0607 -2.5794 2.8037

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5316 -113.0881 -109.7511 -21.9839 0.8896 7.0879

JOB |

Energies

Energy Value Units
SCF Done: -790.708610204 Eh
Zero-point correction 0.372342 Eh
Thermal correction to Energy 0.393251 Eh
Thermal correction to Enthalpy 0.394195 Eh
Thermal correction to Gibbs Free Energy 0.319614 Eh
Sum of electronic and zero-point Energies -790.336269 Eh
Sum of electronic and thermal Energies -790.315359 Eh
Sum of electronic and thermal Enthalpies -790.314415 Eh
Sum of electronic and thermal Free Energies -790.388996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3191 0.8137 2.6641 2.8039

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0755 -111.1743 -111.3874 21.5817 2.4192 -7.1890

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