GENERAL INFO

Title: 000277599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173352
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: -522.903876908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2226 0.7617 1.7750 2.2859

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3552 -75.2402 -72.2329 0.9260 3.8448 0.0722

JOB |

Energies

Energy Value Units
SCF Done: -522.903915123 Eh
Zero-point correction 0.297201 Eh
Thermal correction to Energy 0.311345 Eh
Thermal correction to Enthalpy 0.312289 Eh
Thermal correction to Gibbs Free Energy 0.257233 Eh
Sum of electronic and zero-point Energies -522.606714 Eh
Sum of electronic and thermal Energies -522.592570 Eh
Sum of electronic and thermal Enthalpies -522.591626 Eh
Sum of electronic and thermal Free Energies -522.646682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0765 1.9984 -0.2719 2.2861

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6893 -73.6818 -74.3029 -4.2616 1.0506 -1.4248

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