GENERAL INFO

Title: 000038755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24706
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: -464.305831899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5190 0.9702 -0.7100 1.9372

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2737 -64.2632 -61.6092 5.0820 -4.8001 1.0778

JOB |

Energies

Energy Value Units
SCF Done: -464.305826137 Eh
Zero-point correction 0.227690 Eh
Thermal correction to Energy 0.240271 Eh
Thermal correction to Enthalpy 0.241215 Eh
Thermal correction to Gibbs Free Energy 0.187502 Eh
Sum of electronic and zero-point Energies -464.078136 Eh
Sum of electronic and thermal Energies -464.065555 Eh
Sum of electronic and thermal Enthalpies -464.064611 Eh
Sum of electronic and thermal Free Energies -464.118324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5048 -0.9770 0.7305 1.9371

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3090 -64.2572 -61.7887 -5.1495 4.9139 1.1553

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