GENERAL INFO

Title: 000276967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174360
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: -521.731062871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9395 -0.3160 -0.3800 1.0616

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4215 -73.0512 -78.2226 -0.8985 3.0810 2.5797

JOB |

Energies

Energy Value Units
SCF Done: -521.731106624 Eh
Zero-point correction 0.276996 Eh
Thermal correction to Energy 0.289095 Eh
Thermal correction to Enthalpy 0.290040 Eh
Thermal correction to Gibbs Free Energy 0.240044 Eh
Sum of electronic and zero-point Energies -521.454111 Eh
Sum of electronic and thermal Energies -521.442011 Eh
Sum of electronic and thermal Enthalpies -521.441067 Eh
Sum of electronic and thermal Free Energies -521.491062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9449 -0.2819 -0.3933 1.0616

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3568 -73.2455 -78.1751 -0.7768 2.9361 2.7372

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