GENERAL INFO

Title: 000222135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15NO
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: -519.343539038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1980 -2.1260 2.2445 3.3155

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6473 -71.2663 -74.9085 -1.8574 7.7340 0.5886

JOB |

Energies

Energy Value Units
SCF Done: -519.343526847 Eh
Zero-point correction 0.229909 Eh
Thermal correction to Energy 0.242537 Eh
Thermal correction to Enthalpy 0.243481 Eh
Thermal correction to Gibbs Free Energy 0.190815 Eh
Sum of electronic and zero-point Energies -519.113618 Eh
Sum of electronic and thermal Energies -519.100990 Eh
Sum of electronic and thermal Enthalpies -519.100046 Eh
Sum of electronic and thermal Free Energies -519.152712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8355 3.0902 0.8625 3.3153

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0245 -70.6817 -75.1965 -4.7151 -5.6326 -1.5371

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