GENERAL INFO

Title: 000066875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 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: -789.569476522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0694 5.1783 -0.0846 5.1795

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3403 -107.1402 -112.8090 -16.8928 0.2718 -0.0425

JOB |

Energies

Energy Value Units
SCF Done: -789.569478382 Eh
Zero-point correction 0.351053 Eh
Thermal correction to Energy 0.370351 Eh
Thermal correction to Enthalpy 0.371295 Eh
Thermal correction to Gibbs Free Energy 0.301390 Eh
Sum of electronic and zero-point Energies -789.218426 Eh
Sum of electronic and thermal Energies -789.199128 Eh
Sum of electronic and thermal Enthalpies -789.198183 Eh
Sum of electronic and thermal Free Energies -789.268088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0746 5.1789 -0.0082 5.1795

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2650 -107.1563 -112.8089 -18.3277 0.0610 -0.0135

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