GENERAL INFO

Title: 000067179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -466.401842445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3763 -0.4778 1.5408 1.6565

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5452 -70.3966 -71.1741 -2.1684 2.5436 3.9584

JOB |

Energies

Energy Value Units
SCF Done: -466.401872533 Eh
Zero-point correction 0.253445 Eh
Thermal correction to Energy 0.267716 Eh
Thermal correction to Enthalpy 0.268660 Eh
Thermal correction to Gibbs Free Energy 0.211951 Eh
Sum of electronic and zero-point Energies -466.148428 Eh
Sum of electronic and thermal Energies -466.134157 Eh
Sum of electronic and thermal Enthalpies -466.133213 Eh
Sum of electronic and thermal Free Energies -466.189922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3394 0.2066 -1.6082 1.6565

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6532 -67.6106 -73.8573 0.8784 3.4172 -2.2819

Report data Creative Commons License
This HTML file Creative Commons License