GENERAL INFO

Title: 000086517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -464.265558916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3348 -0.3588 -0.1745 1.3932

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1487 -66.8443 -61.2372 -4.7036 -0.7943 1.6517

JOB |

Energies

Energy Value Units
SCF Done: -464.265552353 Eh
Zero-point correction 0.228606 Eh
Thermal correction to Energy 0.240411 Eh
Thermal correction to Enthalpy 0.241355 Eh
Thermal correction to Gibbs Free Energy 0.189686 Eh
Sum of electronic and zero-point Energies -464.036946 Eh
Sum of electronic and thermal Energies -464.025141 Eh
Sum of electronic and thermal Enthalpies -464.024197 Eh
Sum of electronic and thermal Free Energies -464.075866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3398 -0.3552 -0.1407 1.3932

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8819 -66.8022 -61.3734 -4.6970 -0.4950 1.7172

Report data Creative Commons License
This HTML file Creative Commons License