GENERAL INFO

Title: 000245050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H21NO
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: -484.850533877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1897 -2.3418 0.8366 2.4940

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4695 -75.2329 -69.4799 6.3479 -7.5000 0.7339

JOB |

Energies

Energy Value Units
SCF Done: -484.850521890 Eh
Zero-point correction 0.289400 Eh
Thermal correction to Energy 0.304652 Eh
Thermal correction to Enthalpy 0.305596 Eh
Thermal correction to Gibbs Free Energy 0.245274 Eh
Sum of electronic and zero-point Energies -484.561122 Eh
Sum of electronic and thermal Energies -484.545870 Eh
Sum of electronic and thermal Enthalpies -484.544925 Eh
Sum of electronic and thermal Free Energies -484.605248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1238 -2.3450 0.8395 2.4938

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7385 -74.8972 -69.6140 6.5550 -7.4922 0.5669

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