GENERAL INFO

Title: 000173327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 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: -753.640538617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3824 0.4375 -1.7748 1.8675

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5768 -112.5053 -106.6102 2.7195 -7.9044 -2.0063

JOB |

Energies

Energy Value Units
SCF Done: -753.640507036 Eh
Zero-point correction 0.376104 Eh
Thermal correction to Energy 0.395416 Eh
Thermal correction to Enthalpy 0.396360 Eh
Thermal correction to Gibbs Free Energy 0.327599 Eh
Sum of electronic and zero-point Energies -753.264403 Eh
Sum of electronic and thermal Energies -753.245092 Eh
Sum of electronic and thermal Enthalpies -753.244147 Eh
Sum of electronic and thermal Free Energies -753.312908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4106 0.2504 -1.8045 1.8675

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9651 -112.7577 -106.1908 2.0395 -8.3242 -1.5802

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