GENERAL INFO

Title: 000271433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13NO
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: -480.063858069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4873 1.8434 1.3215 2.3199

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7816 -64.7042 -68.9949 -1.9238 8.5561 1.4891

JOB |

Energies

Energy Value Units
SCF Done: -480.063841174 Eh
Zero-point correction 0.201772 Eh
Thermal correction to Energy 0.213173 Eh
Thermal correction to Enthalpy 0.214117 Eh
Thermal correction to Gibbs Free Energy 0.162030 Eh
Sum of electronic and zero-point Energies -479.862069 Eh
Sum of electronic and thermal Energies -479.850669 Eh
Sum of electronic and thermal Enthalpies -479.849724 Eh
Sum of electronic and thermal Free Energies -479.901811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5128 2.1404 0.7331 2.3198

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3051 -64.2804 -69.7100 0.3915 8.2792 0.1762

Report data Creative Commons License
This HTML file Creative Commons License