GENERAL INFO

Title: 000236078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O2
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: -620.096153999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8427 1.8367 -0.4887 2.0791

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3386 -88.1382 -88.8447 3.1489 1.2997 -1.1795

JOB |

Energies

Energy Value Units
SCF Done: -620.096016200 Eh
Zero-point correction 0.320005 Eh
Thermal correction to Energy 0.334594 Eh
Thermal correction to Enthalpy 0.335538 Eh
Thermal correction to Gibbs Free Energy 0.280309 Eh
Sum of electronic and zero-point Energies -619.776012 Eh
Sum of electronic and thermal Energies -619.761422 Eh
Sum of electronic and thermal Enthalpies -619.760478 Eh
Sum of electronic and thermal Free Energies -619.815707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8419 -1.8744 0.3208 2.0797

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3698 -87.9890 -89.0304 -3.0025 -1.5851 -1.1122

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