GENERAL INFO

Title: 000277584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173350
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: -483.662401823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0077 -0.5201 0.5931 2.1571

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7125 -72.5879 -65.0025 -5.9889 3.9086 -2.7879

JOB |

Energies

Energy Value Units
SCF Done: -483.662343046 Eh
Zero-point correction 0.270291 Eh
Thermal correction to Energy 0.283029 Eh
Thermal correction to Enthalpy 0.283973 Eh
Thermal correction to Gibbs Free Energy 0.231199 Eh
Sum of electronic and zero-point Energies -483.392052 Eh
Sum of electronic and thermal Energies -483.379314 Eh
Sum of electronic and thermal Enthalpies -483.378370 Eh
Sum of electronic and thermal Free Energies -483.431144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0232 -0.2147 0.7161 2.1569

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3010 -71.7232 -65.1343 -0.7285 -6.5458 -2.7164

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