GENERAL INFO

Title: 000277601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H21NO
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: -522.904487619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2320 -0.6439 0.1190 2.3261

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3822 -71.2392 -77.5261 3.0828 -3.1275 0.3266

JOB |

Energies

Energy Value Units
SCF Done: -522.904394488 Eh
Zero-point correction 0.297950 Eh
Thermal correction to Energy 0.311704 Eh
Thermal correction to Enthalpy 0.312648 Eh
Thermal correction to Gibbs Free Energy 0.257844 Eh
Sum of electronic and zero-point Energies -522.606444 Eh
Sum of electronic and thermal Energies -522.592691 Eh
Sum of electronic and thermal Enthalpies -522.591747 Eh
Sum of electronic and thermal Free Energies -522.646550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2318 -0.6248 -0.1979 2.3260

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1016 -72.1473 -76.3542 3.7399 -1.4809 2.2576

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