GENERAL INFO

Title: 000079284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51481
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: -464.303355982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3995 1.6782 -0.7242 1.8709

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9336 -67.5554 -63.0495 1.3680 1.0275 3.4717

JOB |

Energies

Energy Value Units
SCF Done: -464.303326094 Eh
Zero-point correction 0.226026 Eh
Thermal correction to Energy 0.238907 Eh
Thermal correction to Enthalpy 0.239852 Eh
Thermal correction to Gibbs Free Energy 0.185896 Eh
Sum of electronic and zero-point Energies -464.077300 Eh
Sum of electronic and thermal Energies -464.064419 Eh
Sum of electronic and thermal Enthalpies -464.063475 Eh
Sum of electronic and thermal Free Energies -464.117430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4796 -1.7970 -0.2044 1.8711

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9057 -69.3433 -61.4462 0.3065 -1.4757 -1.4509

Report data Creative Commons License
This HTML file Creative Commons License