GENERAL INFO

Title: 000166378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -788.344848643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9030 0.1883 1.2285 1.5363

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2651 -100.5432 -110.2244 -0.1191 3.9434 -0.2479

JOB |

Energies

Energy Value Units
SCF Done: -788.344819840 Eh
Zero-point correction 0.326674 Eh
Thermal correction to Energy 0.346747 Eh
Thermal correction to Enthalpy 0.347691 Eh
Thermal correction to Gibbs Free Energy 0.274829 Eh
Sum of electronic and zero-point Energies -788.018146 Eh
Sum of electronic and thermal Energies -787.998073 Eh
Sum of electronic and thermal Enthalpies -787.997129 Eh
Sum of electronic and thermal Free Energies -788.069991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8943 -0.2140 1.2305 1.5362

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6196 -100.5461 -110.7186 0.2868 -4.2179 0.5325

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