GENERAL INFO

Title: 000244861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15NO
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: -481.315831308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8780 4.1422 0.8024 4.6183

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7953 -74.7079 -65.8724 7.5754 0.2180 -1.9618

JOB |

Energies

Energy Value Units
SCF Done: -481.315876147 Eh
Zero-point correction 0.229120 Eh
Thermal correction to Energy 0.238865 Eh
Thermal correction to Enthalpy 0.239809 Eh
Thermal correction to Gibbs Free Energy 0.194231 Eh
Sum of electronic and zero-point Energies -481.086757 Eh
Sum of electronic and thermal Energies -481.077011 Eh
Sum of electronic and thermal Enthalpies -481.076067 Eh
Sum of electronic and thermal Free Energies -481.121645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6006 -4.2921 0.5846 4.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9153 -76.1460 -65.6975 7.0666 0.1946 1.3120

Report data Creative Commons License
This HTML file Creative Commons License