GENERAL INFO

Title: 000283197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180366
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: -482.479458932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3470 0.5728 1.5026 1.6451

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0744 -73.9249 -66.4393 -9.5248 -1.7535 1.2102

JOB |

Energies

Energy Value Units
SCF Done: -482.479482930 Eh
Zero-point correction 0.250711 Eh
Thermal correction to Energy 0.261094 Eh
Thermal correction to Enthalpy 0.262038 Eh
Thermal correction to Gibbs Free Energy 0.215710 Eh
Sum of electronic and zero-point Energies -482.228772 Eh
Sum of electronic and thermal Energies -482.218389 Eh
Sum of electronic and thermal Enthalpies -482.217445 Eh
Sum of electronic and thermal Free Energies -482.263773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3396 0.5931 1.4964 1.6451

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9598 -73.9644 -66.5071 -9.4992 -1.6090 1.2809

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