GENERAL INFO

Title: 000274482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169838
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: -522.887250442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0029 0.8780 -0.9516 2.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8298 -71.8427 -77.2839 5.5467 -1.6859 -0.0880

JOB |

Energies

Energy Value Units
SCF Done: -522.887259657 Eh
Zero-point correction 0.298873 Eh
Thermal correction to Energy 0.312147 Eh
Thermal correction to Enthalpy 0.313092 Eh
Thermal correction to Gibbs Free Energy 0.260428 Eh
Sum of electronic and zero-point Energies -522.588386 Eh
Sum of electronic and thermal Energies -522.575112 Eh
Sum of electronic and thermal Enthalpies -522.574168 Eh
Sum of electronic and thermal Free Energies -522.626831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0209 -0.8501 0.9386 2.3849

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0834 -71.7185 -77.2719 -5.4466 1.7037 -0.1572

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