GENERAL INFO

Title: 000278947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174681
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: -522.912535352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4079 -0.6802 1.0795 1.9001

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0185 -72.0194 -81.0910 2.8919 -4.6903 0.4620

JOB |

Energies

Energy Value Units
SCF Done: -522.912485993 Eh
Zero-point correction 0.296813 Eh
Thermal correction to Energy 0.311377 Eh
Thermal correction to Enthalpy 0.312321 Eh
Thermal correction to Gibbs Free Energy 0.254624 Eh
Sum of electronic and zero-point Energies -522.615673 Eh
Sum of electronic and thermal Energies -522.601109 Eh
Sum of electronic and thermal Enthalpies -522.600165 Eh
Sum of electronic and thermal Free Energies -522.657862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3571 0.7306 1.1112 1.9000

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3463 -71.8819 -80.7633 3.0710 5.0394 -0.3920

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