GENERAL INFO

Title: 000276952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174370
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: -484.849356907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3742 -0.6813 -1.2406 1.9727

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4218 -72.5630 -68.6441 0.1208 6.4139 -3.5815

JOB |

Energies

Energy Value Units
SCF Done: -484.849316252 Eh
Zero-point correction 0.289781 Eh
Thermal correction to Energy 0.304903 Eh
Thermal correction to Enthalpy 0.305847 Eh
Thermal correction to Gibbs Free Energy 0.246022 Eh
Sum of electronic and zero-point Energies -484.559535 Eh
Sum of electronic and thermal Energies -484.544413 Eh
Sum of electronic and thermal Enthalpies -484.543469 Eh
Sum of electronic and thermal Free Energies -484.603294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5148 0.5113 1.1554 1.9726

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6935 -72.9992 -67.6625 1.0207 -6.1945 -2.3201

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