GENERAL INFO

Title: 000210015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122596
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: -713.195329854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2572 1.7194 0.0981 1.7413

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7406 -102.8064 -103.5769 0.3635 4.6551 0.4683

JOB |

Energies

Energy Value Units
SCF Done: -713.195329635 Eh
Zero-point correction 0.328412 Eh
Thermal correction to Energy 0.344023 Eh
Thermal correction to Enthalpy 0.344967 Eh
Thermal correction to Gibbs Free Energy 0.285784 Eh
Sum of electronic and zero-point Energies -712.866917 Eh
Sum of electronic and thermal Energies -712.851306 Eh
Sum of electronic and thermal Enthalpies -712.850362 Eh
Sum of electronic and thermal Free Energies -712.909545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2390 -1.7226 -0.0870 1.7413

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5262 -102.7483 -103.6898 0.0278 -4.5604 0.4044

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