GENERAL INFO

Title: 000296018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186573
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: -519.317189140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1287 -2.1037 0.8604 2.2765

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8790 -71.0764 -73.8640 -4.4955 1.4195 -1.4706

JOB |

Energies

Energy Value Units
SCF Done: -519.317186975 Eh
Zero-point correction 0.229679 Eh
Thermal correction to Energy 0.242457 Eh
Thermal correction to Enthalpy 0.243402 Eh
Thermal correction to Gibbs Free Energy 0.189598 Eh
Sum of electronic and zero-point Energies -519.087508 Eh
Sum of electronic and thermal Energies -519.074730 Eh
Sum of electronic and thermal Enthalpies -519.073785 Eh
Sum of electronic and thermal Free Energies -519.127589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2155 2.0849 0.8889 2.2767

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4812 -71.4411 -74.2418 4.0656 1.8538 0.9600

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