GENERAL INFO

Title: 000236451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136388
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: -621.249623340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1998 0.2358 0.1528 0.3448

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0915 -82.4704 -88.7961 -4.3521 -3.6304 -2.8968

JOB |

Energies

Energy Value Units
SCF Done: -621.249556285 Eh
Zero-point correction 0.336673 Eh
Thermal correction to Energy 0.355812 Eh
Thermal correction to Enthalpy 0.356756 Eh
Thermal correction to Gibbs Free Energy 0.285111 Eh
Sum of electronic and zero-point Energies -620.912883 Eh
Sum of electronic and thermal Energies -620.893744 Eh
Sum of electronic and thermal Enthalpies -620.892800 Eh
Sum of electronic and thermal Free Energies -620.964445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2435 -0.1479 -0.1944 0.3449

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1876 -83.7096 -89.4474 4.0493 3.8650 -2.6325

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