GENERAL INFO

Title: 000241955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146705
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: -521.712871559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0581 3.4680 0.8391 3.5685

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7706 -86.3388 -75.6174 0.2450 0.0725 -4.4240

JOB |

Energies

Energy Value Units
SCF Done: -521.712879934 Eh
Zero-point correction 0.273159 Eh
Thermal correction to Energy 0.286729 Eh
Thermal correction to Enthalpy 0.287673 Eh
Thermal correction to Gibbs Free Energy 0.235133 Eh
Sum of electronic and zero-point Energies -521.439721 Eh
Sum of electronic and thermal Energies -521.426151 Eh
Sum of electronic and thermal Enthalpies -521.425207 Eh
Sum of electronic and thermal Free Energies -521.477747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0104 -3.4994 -0.6981 3.5683

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7667 -87.1579 -75.2345 -0.0326 -0.0107 -3.9149

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