GENERAL INFO

Title: 000211206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126462
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: -522.936774648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0964 0.3499 3.2421 3.8767

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7862 -74.3921 -79.5443 -4.7227 -0.5428 2.4536

JOB |

Energies

Energy Value Units
SCF Done: -522.936783857 Eh
Zero-point correction 0.294995 Eh
Thermal correction to Energy 0.311089 Eh
Thermal correction to Enthalpy 0.312033 Eh
Thermal correction to Gibbs Free Energy 0.250433 Eh
Sum of electronic and zero-point Energies -522.641789 Eh
Sum of electronic and thermal Energies -522.625695 Eh
Sum of electronic and thermal Enthalpies -522.624751 Eh
Sum of electronic and thermal Free Energies -522.686351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0712 -0.4916 3.2401 3.8768

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6297 -73.5550 -79.5633 -4.9105 0.3789 -2.5799

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