GENERAL INFO

Title: 000220586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133317
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: -519.314444401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5394 2.9816 0.1235 3.0326

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0322 -70.0538 -76.6330 8.8062 2.2058 -0.3687

JOB |

Energies

Energy Value Units
SCF Done: -519.314465072 Eh
Zero-point correction 0.229799 Eh
Thermal correction to Energy 0.242464 Eh
Thermal correction to Enthalpy 0.243408 Eh
Thermal correction to Gibbs Free Energy 0.191118 Eh
Sum of electronic and zero-point Energies -519.084666 Eh
Sum of electronic and thermal Energies -519.072001 Eh
Sum of electronic and thermal Enthalpies -519.071057 Eh
Sum of electronic and thermal Free Energies -519.123347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9138 2.3273 0.3440 3.0328

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7751 -63.7332 -76.2418 -3.3589 1.3956 0.0373

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