GENERAL INFO

Title: 000297928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19NO
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: -521.727163103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3704 2.1489 3.3037 3.9585

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2437 -75.2213 -80.0162 -4.2315 -6.3990 -2.1267

JOB |

Energies

Energy Value Units
SCF Done: -521.727082696 Eh
Zero-point correction 0.272887 Eh
Thermal correction to Energy 0.287728 Eh
Thermal correction to Enthalpy 0.288672 Eh
Thermal correction to Gibbs Free Energy 0.230862 Eh
Sum of electronic and zero-point Energies -521.454196 Eh
Sum of electronic and thermal Energies -521.439354 Eh
Sum of electronic and thermal Enthalpies -521.438410 Eh
Sum of electronic and thermal Free Energies -521.496220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1917 -2.0044 -3.4081 3.9585

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5970 -75.3824 -80.7006 3.7862 6.4594 -2.3343

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