GENERAL INFO

Title: 000140969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 2
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: -502.328456522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4439 -1.5331 -0.2335 2.1189

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5588 -74.8858 -65.0444 -3.9281 -0.4020 0.8375

JOB |

Energies

Energy Value Units
SCF Done: -502.328460834 Eh
Zero-point correction 0.231624 Eh
Thermal correction to Energy 0.245528 Eh
Thermal correction to Enthalpy 0.246473 Eh
Thermal correction to Gibbs Free Energy 0.188469 Eh
Sum of electronic and zero-point Energies -502.096837 Eh
Sum of electronic and thermal Energies -502.082932 Eh
Sum of electronic and thermal Enthalpies -502.081988 Eh
Sum of electronic and thermal Free Energies -502.139992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4477 -1.5249 -0.2619 2.1189

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9383 -74.9418 -65.0124 -4.1505 -0.5384 0.6248

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