GENERAL INFO

Title: 000088947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56127
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: -387.905529626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6745 -2.8931 0.1435 2.9742

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7785 -59.1673 -54.1357 12.5495 -1.0041 -1.0481

JOB |

Energies

Energy Value Units
SCF Done: -387.905554715 Eh
Zero-point correction 0.198837 Eh
Thermal correction to Energy 0.210174 Eh
Thermal correction to Enthalpy 0.211118 Eh
Thermal correction to Gibbs Free Energy 0.160132 Eh
Sum of electronic and zero-point Energies -387.706718 Eh
Sum of electronic and thermal Energies -387.695381 Eh
Sum of electronic and thermal Enthalpies -387.694437 Eh
Sum of electronic and thermal Free Energies -387.745422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6559 2.9003 -0.0623 2.9742

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6129 -59.2729 -54.3067 12.6297 0.0976 1.4164

Report data Creative Commons License
This HTML file Creative Commons License