GENERAL INFO

Title: 000218117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129687
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: -521.756838276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9617 -4.0745 -0.8127 4.5946

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9488 -87.9844 -72.8534 0.0005 -1.8647 -1.6047

JOB |

Energies

Energy Value Units
SCF Done: -521.756838296 Eh
Zero-point correction 0.276151 Eh
Thermal correction to Energy 0.289288 Eh
Thermal correction to Enthalpy 0.290232 Eh
Thermal correction to Gibbs Free Energy 0.237543 Eh
Sum of electronic and zero-point Energies -521.480688 Eh
Sum of electronic and thermal Energies -521.467551 Eh
Sum of electronic and thermal Enthalpies -521.466607 Eh
Sum of electronic and thermal Free Energies -521.519295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9925 -4.0549 0.8358 4.5946

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8747 -88.3616 -72.8571 0.1594 -1.8398 1.6709

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