GENERAL INFO

Title: 000221978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H21NO
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: -522.941672932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7155 3.6721 0.2932 4.0636

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9676 -79.8126 -76.6243 -3.6991 -0.1601 0.0118

JOB |

Energies

Energy Value Units
SCF Done: -522.941644789 Eh
Zero-point correction 0.294290 Eh
Thermal correction to Energy 0.310060 Eh
Thermal correction to Enthalpy 0.311004 Eh
Thermal correction to Gibbs Free Energy 0.252533 Eh
Sum of electronic and zero-point Energies -522.647355 Eh
Sum of electronic and thermal Energies -522.631585 Eh
Sum of electronic and thermal Enthalpies -522.630641 Eh
Sum of electronic and thermal Free Energies -522.689112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5303 3.7478 -0.3540 4.0637

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6737 -80.2905 -76.6289 3.4910 -0.1510 0.0842

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