GENERAL INFO

Title: 000278564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17NO
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: -482.480341570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0789 -0.2967 0.3303 1.1667

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2537 -73.6315 -65.4042 -0.0017 0.3951 0.4477

JOB |

Energies

Energy Value Units
SCF Done: -482.480269017 Eh
Zero-point correction 0.250008 Eh
Thermal correction to Energy 0.260733 Eh
Thermal correction to Enthalpy 0.261677 Eh
Thermal correction to Gibbs Free Energy 0.213567 Eh
Sum of electronic and zero-point Energies -482.230261 Eh
Sum of electronic and thermal Energies -482.219536 Eh
Sum of electronic and thermal Enthalpies -482.218592 Eh
Sum of electronic and thermal Free Energies -482.266702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0798 -0.0417 0.4405 1.1669

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2602 -70.0660 -68.9780 0.3846 0.3113 4.0732

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