GENERAL INFO

Title: 000298051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H19NO
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: -483.654857448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2023 -2.3469 1.0101 2.8237

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3820 -72.3095 -74.0036 -6.5763 5.6071 5.2471

JOB |

Energies

Energy Value Units
SCF Done: -483.654853691 Eh
Zero-point correction 0.264359 Eh
Thermal correction to Energy 0.278953 Eh
Thermal correction to Enthalpy 0.279897 Eh
Thermal correction to Gibbs Free Energy 0.223313 Eh
Sum of electronic and zero-point Energies -483.390494 Eh
Sum of electronic and thermal Energies -483.375901 Eh
Sum of electronic and thermal Enthalpies -483.374956 Eh
Sum of electronic and thermal Free Energies -483.431541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2049 -2.4817 -0.6008 2.8234

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1366 -76.9879 -68.5770 -9.1177 0.5854 1.6285

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