GENERAL INFO

Title: 000293655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H27NO
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: -868.986213789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3387 1.7192 0.9017 1.9706

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8173 -115.8398 -129.6622 1.3343 4.2292 5.1235

JOB |

Energies

Energy Value Units
SCF Done: -868.986150363 Eh
Zero-point correction 0.412609 Eh
Thermal correction to Energy 0.435167 Eh
Thermal correction to Enthalpy 0.436111 Eh
Thermal correction to Gibbs Free Energy 0.357375 Eh
Sum of electronic and zero-point Energies -868.573542 Eh
Sum of electronic and thermal Energies -868.550983 Eh
Sum of electronic and thermal Enthalpies -868.550039 Eh
Sum of electronic and thermal Free Energies -868.628775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0526 1.7096 0.9792 1.9709

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7146 -116.7972 -129.1744 -1.9197 2.7916 6.4042

Report data Creative Commons License
This HTML file Creative Commons License