GENERAL INFO

Title: 000138297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72245
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: -387.954851505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1128 -3.0294 0.1136 3.0336

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6549 -63.2389 -54.4037 -0.7835 0.7952 -0.2465

JOB |

Energies

Energy Value Units
SCF Done: -387.954843005 Eh
Zero-point correction 0.201275 Eh
Thermal correction to Energy 0.211375 Eh
Thermal correction to Enthalpy 0.212319 Eh
Thermal correction to Gibbs Free Energy 0.166744 Eh
Sum of electronic and zero-point Energies -387.753568 Eh
Sum of electronic and thermal Energies -387.743468 Eh
Sum of electronic and thermal Enthalpies -387.742524 Eh
Sum of electronic and thermal Free Energies -387.788099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1179 3.0301 -0.0880 3.0337

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6947 -63.3723 -54.3672 0.8258 -0.8024 -0.4200

Report data Creative Commons License
This HTML file Creative Commons License