GENERAL INFO

Title: 000099787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -675.116246123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0326 0.6934 -1.0225 1.2359

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7302 -95.5137 -93.4130 -1.5076 1.4829 -0.6358

JOB |

Energies

Energy Value Units
SCF Done: -675.116225408 Eh
Zero-point correction 0.320334 Eh
Thermal correction to Energy 0.336048 Eh
Thermal correction to Enthalpy 0.336993 Eh
Thermal correction to Gibbs Free Energy 0.274271 Eh
Sum of electronic and zero-point Energies -674.795891 Eh
Sum of electronic and thermal Energies -674.780177 Eh
Sum of electronic and thermal Enthalpies -674.779233 Eh
Sum of electronic and thermal Free Energies -674.841954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0418 -0.8681 -0.8791 1.2361

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7149 -95.1293 -93.7999 -1.6828 -1.0589 0.9611

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