GENERAL INFO

Title: 000293216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190730
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: -519.361998045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5072 1.1693 -0.4354 4.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5656 -68.1228 -74.3979 -9.0647 -0.0130 1.0320

JOB |

Energies

Energy Value Units
SCF Done: -519.362017346 Eh
Zero-point correction 0.227943 Eh
Thermal correction to Energy 0.241813 Eh
Thermal correction to Enthalpy 0.242758 Eh
Thermal correction to Gibbs Free Energy 0.187362 Eh
Sum of electronic and zero-point Energies -519.134074 Eh
Sum of electronic and thermal Energies -519.120204 Eh
Sum of electronic and thermal Enthalpies -519.119260 Eh
Sum of electronic and thermal Free Energies -519.174655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5281 -1.1703 -0.0307 4.6770

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1794 -68.1530 -74.3473 -9.1175 -0.0437 -0.0509

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