GENERAL INFO

Title: 000210916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126759
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: -482.475646477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2996 0.0644 -0.3352 1.3437

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3026 -65.9187 -73.4616 -0.7048 0.9119 -2.5302

JOB |

Energies

Energy Value Units
SCF Done: -482.475650572 Eh
Zero-point correction 0.249559 Eh
Thermal correction to Energy 0.260483 Eh
Thermal correction to Enthalpy 0.261427 Eh
Thermal correction to Gibbs Free Energy 0.212988 Eh
Sum of electronic and zero-point Energies -482.226091 Eh
Sum of electronic and thermal Energies -482.215167 Eh
Sum of electronic and thermal Enthalpies -482.214223 Eh
Sum of electronic and thermal Free Energies -482.262663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2964 0.0722 -0.3457 1.3437

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2107 -65.9696 -73.4531 -0.7560 0.8508 -2.5443

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