GENERAL INFO

Title: 000080653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 N 1 O 1
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: -483.639801146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7524 1.4794 1.3376 2.6550

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3847 -70.8126 -72.8963 5.3678 6.2374 -4.4804

JOB |

Energies

Energy Value Units
SCF Done: -483.639795311 Eh
Zero-point correction 0.264792 Eh
Thermal correction to Energy 0.279465 Eh
Thermal correction to Enthalpy 0.280409 Eh
Thermal correction to Gibbs Free Energy 0.222754 Eh
Sum of electronic and zero-point Energies -483.375004 Eh
Sum of electronic and thermal Energies -483.360331 Eh
Sum of electronic and thermal Enthalpies -483.359386 Eh
Sum of electronic and thermal Free Energies -483.417041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7958 -1.4509 1.3111 2.6550

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8131 -70.6573 -72.6567 5.3585 -6.4409 4.2614

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