GENERAL INFO

Title: 000192927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -713.193457141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2788 1.0306 1.4639 1.8119

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7682 -99.8804 -106.5389 0.6653 2.6751 3.4601

JOB |

Energies

Energy Value Units
SCF Done: -713.193458753 Eh
Zero-point correction 0.328735 Eh
Thermal correction to Energy 0.344329 Eh
Thermal correction to Enthalpy 0.345273 Eh
Thermal correction to Gibbs Free Energy 0.287284 Eh
Sum of electronic and zero-point Energies -712.864724 Eh
Sum of electronic and thermal Energies -712.849130 Eh
Sum of electronic and thermal Enthalpies -712.848186 Eh
Sum of electronic and thermal Free Energies -712.906175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2737 1.0351 -1.4615 1.8118

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7231 -99.7935 -106.6471 -1.1502 2.2976 -3.5443

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