GENERAL INFO

Title: 000276945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H19NO
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: -483.655793156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9168 -0.4481 0.7142 2.0940

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4222 -65.3182 -75.8989 -0.7238 5.3859 -4.2640

JOB |

Energies

Energy Value Units
SCF Done: -483.655791844 Eh
Zero-point correction 0.269393 Eh
Thermal correction to Energy 0.282697 Eh
Thermal correction to Enthalpy 0.283641 Eh
Thermal correction to Gibbs Free Energy 0.228323 Eh
Sum of electronic and zero-point Energies -483.386399 Eh
Sum of electronic and thermal Energies -483.373095 Eh
Sum of electronic and thermal Enthalpies -483.372151 Eh
Sum of electronic and thermal Free Energies -483.427469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9948 0.0912 -0.6291 2.0936

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6434 -75.3806 -64.2733 -3.9926 2.9587 2.9750

Report data Creative Commons License
This HTML file Creative Commons License