GENERAL INFO

Title: 000117297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 O 1
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: -387.920595172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3704 -0.6660 2.8146 2.9160

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1228 -53.4126 -59.2036 0.0300 3.4421 -0.2101

JOB |

Energies

Energy Value Units
SCF Done: -387.920602400 Eh
Zero-point correction 0.198631 Eh
Thermal correction to Energy 0.210153 Eh
Thermal correction to Enthalpy 0.211097 Eh
Thermal correction to Gibbs Free Energy 0.160440 Eh
Sum of electronic and zero-point Energies -387.721972 Eh
Sum of electronic and thermal Energies -387.710450 Eh
Sum of electronic and thermal Enthalpies -387.709505 Eh
Sum of electronic and thermal Free Energies -387.760163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6381 0.0075 -2.8451 2.9158

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2522 -54.0621 -58.2905 -1.3146 -2.9311 -1.3945

Report data Creative Commons License
This HTML file Creative Commons License