GENERAL INFO

Title: 000243676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24O2
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: -621.311846328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0648 0.6592 1.3013 1.8060

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3911 -88.0288 -90.7550 6.4721 4.6543 -2.8633

JOB |

Energies

Energy Value Units
SCF Done: -621.311705136 Eh
Zero-point correction 0.337755 Eh
Thermal correction to Energy 0.355587 Eh
Thermal correction to Enthalpy 0.356532 Eh
Thermal correction to Gibbs Free Energy 0.289402 Eh
Sum of electronic and zero-point Energies -620.973950 Eh
Sum of electronic and thermal Energies -620.956118 Eh
Sum of electronic and thermal Enthalpies -620.955173 Eh
Sum of electronic and thermal Free Energies -621.022304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0363 -0.4705 -1.4019 1.8058

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9711 -87.3874 -92.0087 -5.4717 -5.6136 -2.3879

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