GENERAL INFO

Title: 000117513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -465.463607742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8326 2.3250 -0.6502 3.7218

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1458 -67.8723 -63.1168 6.3442 -2.8431 -2.6258

JOB |

Energies

Energy Value Units
SCF Done: -465.463624393 Eh
Zero-point correction 0.249591 Eh
Thermal correction to Energy 0.262137 Eh
Thermal correction to Enthalpy 0.263081 Eh
Thermal correction to Gibbs Free Energy 0.213358 Eh
Sum of electronic and zero-point Energies -465.214033 Eh
Sum of electronic and thermal Energies -465.201488 Eh
Sum of electronic and thermal Enthalpies -465.200544 Eh
Sum of electronic and thermal Free Energies -465.250266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8681 -2.1990 0.8892 3.7219

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3039 -67.6066 -63.1633 -6.0277 3.6261 -2.1079

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