GENERAL INFO

Title: 000008176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 O 2
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: -503.538646679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3080 1.0941 -0.0155 2.5542

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6678 -72.8343 -67.6207 -9.6513 0.1055 0.0593

JOB |

Energies

Energy Value Units
SCF Done: -503.538646727 Eh
Zero-point correction 0.255390 Eh
Thermal correction to Energy 0.269589 Eh
Thermal correction to Enthalpy 0.270533 Eh
Thermal correction to Gibbs Free Energy 0.212174 Eh
Sum of electronic and zero-point Energies -503.283257 Eh
Sum of electronic and thermal Energies -503.269057 Eh
Sum of electronic and thermal Enthalpies -503.268113 Eh
Sum of electronic and thermal Free Energies -503.326472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3058 -1.0987 0.0047 2.5542

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1596 -72.8842 -67.6200 9.8111 -0.0174 0.0081

Report data Creative Commons License
This HTML file Creative Commons License