GENERAL INFO

Title: 000040007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25890
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: -465.456933385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2109 0.0308 -0.0142 0.2136

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5459 -64.7812 -63.4040 5.8345 0.0554 -0.0276

JOB |

Energies

Energy Value Units
SCF Done: -465.456933648 Eh
Zero-point correction 0.247612 Eh
Thermal correction to Energy 0.261539 Eh
Thermal correction to Enthalpy 0.262483 Eh
Thermal correction to Gibbs Free Energy 0.206083 Eh
Sum of electronic and zero-point Energies -465.209321 Eh
Sum of electronic and thermal Energies -465.195394 Eh
Sum of electronic and thermal Enthalpies -465.194450 Eh
Sum of electronic and thermal Free Energies -465.250851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2103 0.0352 0.0146 0.2137

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2794 -65.0342 -63.4035 -5.6157 -0.0036 0.0091

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