GENERAL INFO

Title: 000025673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 2 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: -768.450133378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7104 -2.2960 0.4298 2.4415

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4155 -119.7271 -103.0979 -7.3216 -5.2049 -0.2694

JOB |

Energies

Energy Value Units
SCF Done: -768.450203175 Eh
Zero-point correction 0.343485 Eh
Thermal correction to Energy 0.361468 Eh
Thermal correction to Enthalpy 0.362412 Eh
Thermal correction to Gibbs Free Energy 0.295802 Eh
Sum of electronic and zero-point Energies -768.106719 Eh
Sum of electronic and thermal Energies -768.088735 Eh
Sum of electronic and thermal Enthalpies -768.087791 Eh
Sum of electronic and thermal Free Energies -768.154401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7620 -2.2286 0.6430 2.4415

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2055 -119.2107 -103.1501 -8.8479 -4.3685 1.4368

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