GENERAL INFO

Title: 000102817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81753
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: -464.302106394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2855 -0.3253 1.5828 2.0649

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4786 -62.0318 -65.3042 -0.5926 7.3423 1.4709

JOB |

Energies

Energy Value Units
SCF Done: -464.302086731 Eh
Zero-point correction 0.226497 Eh
Thermal correction to Energy 0.238677 Eh
Thermal correction to Enthalpy 0.239621 Eh
Thermal correction to Gibbs Free Energy 0.187089 Eh
Sum of electronic and zero-point Energies -464.075590 Eh
Sum of electronic and thermal Energies -464.063409 Eh
Sum of electronic and thermal Enthalpies -464.062465 Eh
Sum of electronic and thermal Free Energies -464.114998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2594 0.2515 -1.6168 2.0648

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3114 -61.8929 -65.7449 0.1958 -7.3445 1.3370

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