GENERAL INFO

Title: 000258652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17NO
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: -482.445460482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6850 -0.3784 2.0258 4.2221

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4881 -65.5856 -69.9066 0.3976 -4.8182 0.7272

JOB |

Energies

Energy Value Units
SCF Done: -482.445290854 Eh
Zero-point correction 0.246797 Eh
Thermal correction to Energy 0.258025 Eh
Thermal correction to Enthalpy 0.258969 Eh
Thermal correction to Gibbs Free Energy 0.209856 Eh
Sum of electronic and zero-point Energies -482.198494 Eh
Sum of electronic and thermal Energies -482.187266 Eh
Sum of electronic and thermal Enthalpies -482.186321 Eh
Sum of electronic and thermal Free Energies -482.235435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6636 0.1065 2.0963 4.2223

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2260 -65.4752 -70.3771 0.4137 5.1220 -0.1597

Report data Creative Commons License
This HTML file Creative Commons License