GENERAL INFO

Title: 000223377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18O2
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: -465.480521575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0775 0.0053 -0.6048 0.6098

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7512 -69.8422 -60.0118 3.7645 0.1597 -0.1321

JOB |

Energies

Energy Value Units
SCF Done: -465.480522879 Eh
Zero-point correction 0.247767 Eh
Thermal correction to Energy 0.260515 Eh
Thermal correction to Enthalpy 0.261459 Eh
Thermal correction to Gibbs Free Energy 0.210634 Eh
Sum of electronic and zero-point Energies -465.232756 Eh
Sum of electronic and thermal Energies -465.220008 Eh
Sum of electronic and thermal Enthalpies -465.219064 Eh
Sum of electronic and thermal Free Energies -465.269889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0764 -0.0016 0.6050 0.6098

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7197 -69.8748 -59.9823 -3.7408 0.1236 0.0319

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