GENERAL INFO

Title: 000200298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 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: -792.879991609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3259 0.4406 0.6772 1.5527

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1564 -117.2001 -116.6509 10.1378 -3.6490 0.7650

JOB |

Energies

Energy Value Units
SCF Done: -792.879978593 Eh
Zero-point correction 0.402836 Eh
Thermal correction to Energy 0.423650 Eh
Thermal correction to Enthalpy 0.424595 Eh
Thermal correction to Gibbs Free Energy 0.353634 Eh
Sum of electronic and zero-point Energies -792.477142 Eh
Sum of electronic and thermal Energies -792.456328 Eh
Sum of electronic and thermal Enthalpies -792.455384 Eh
Sum of electronic and thermal Free Energies -792.526344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3387 0.4425 0.6506 1.5528

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8172 -117.1661 -116.7620 10.1029 -3.6408 0.9383

Report data Creative Commons License
This HTML file Creative Commons License