GENERAL INFO

Title: 000264844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO
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: -713.193847273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3387 1.2519 -1.5911 2.4271

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8493 -100.2545 -104.8884 -2.8548 0.2799 4.8550

JOB |

Energies

Energy Value Units
SCF Done: -713.193889374 Eh
Zero-point correction 0.327671 Eh
Thermal correction to Energy 0.343359 Eh
Thermal correction to Enthalpy 0.344303 Eh
Thermal correction to Gibbs Free Energy 0.284490 Eh
Sum of electronic and zero-point Energies -712.866218 Eh
Sum of electronic and thermal Energies -712.850531 Eh
Sum of electronic and thermal Enthalpies -712.849587 Eh
Sum of electronic and thermal Free Energies -712.909399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3707 1.1917 -1.6100 2.4272

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3636 -99.9349 -105.1362 -3.1652 0.7749 4.7101

Report data Creative Commons License
This HTML file Creative Commons License