GENERAL INFO

Title: 000289247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H23NO
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: -524.089134355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4348 3.0022 0.1360 3.3302

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0849 -86.3603 -75.5555 6.6283 0.6702 -0.4674

JOB |

Energies

Energy Value Units
SCF Done: -524.089138127 Eh
Zero-point correction 0.317401 Eh
Thermal correction to Energy 0.332916 Eh
Thermal correction to Enthalpy 0.333860 Eh
Thermal correction to Gibbs Free Energy 0.276420 Eh
Sum of electronic and zero-point Energies -523.771737 Eh
Sum of electronic and thermal Energies -523.756222 Eh
Sum of electronic and thermal Enthalpies -523.755278 Eh
Sum of electronic and thermal Free Energies -523.812718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9901 -2.6708 -0.0220 3.3308

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1680 -83.6822 -75.4563 -7.8623 -0.3286 0.3133

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