GENERAL INFO

Title: 000061466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -580.864821998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3226 1.6231 -0.6743 1.7869

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7402 -86.3309 -79.9642 -3.7376 1.2951 2.5230

JOB |

Energies

Energy Value Units
SCF Done: -580.864822496 Eh
Zero-point correction 0.291597 Eh
Thermal correction to Energy 0.305322 Eh
Thermal correction to Enthalpy 0.306267 Eh
Thermal correction to Gibbs Free Energy 0.250200 Eh
Sum of electronic and zero-point Energies -580.573226 Eh
Sum of electronic and thermal Energies -580.559500 Eh
Sum of electronic and thermal Enthalpies -580.558556 Eh
Sum of electronic and thermal Free Energies -580.614622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3278 1.6301 0.6544 1.7869

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7421 -86.5023 -79.9134 3.6473 1.1837 -2.4826

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