GENERAL INFO

Title: 000277603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173348
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: -522.919367134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4259 1.6517 0.2390 2.9445

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8074 -72.1635 -76.3685 4.1012 2.4599 -0.2483

JOB |

Energies

Energy Value Units
SCF Done: -522.919440899 Eh
Zero-point correction 0.297496 Eh
Thermal correction to Energy 0.311577 Eh
Thermal correction to Enthalpy 0.312522 Eh
Thermal correction to Gibbs Free Energy 0.256666 Eh
Sum of electronic and zero-point Energies -522.621945 Eh
Sum of electronic and thermal Energies -522.607863 Eh
Sum of electronic and thermal Enthalpies -522.606919 Eh
Sum of electronic and thermal Free Energies -522.662775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3500 -0.9011 -1.5288 2.9448

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3793 -75.0516 -73.8472 -1.5870 -5.0735 1.5648

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