GENERAL INFO

Title: 000041943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27088
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: -713.211078845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1387 3.1625 2.2243 3.8688

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8707 -108.2836 -103.9852 6.5617 5.4579 -0.5945

JOB |

Energies

Energy Value Units
SCF Done: -713.211080171 Eh
Zero-point correction 0.323953 Eh
Thermal correction to Energy 0.342718 Eh
Thermal correction to Enthalpy 0.343663 Eh
Thermal correction to Gibbs Free Energy 0.274403 Eh
Sum of electronic and zero-point Energies -712.887127 Eh
Sum of electronic and thermal Energies -712.868362 Eh
Sum of electronic and thermal Enthalpies -712.867418 Eh
Sum of electronic and thermal Free Energies -712.936677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0398 -3.1297 2.2737 3.8687

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2571 -109.1184 -103.9997 4.7344 -5.3458 1.0941

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