GENERAL INFO

Title: 000062902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44114
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: -464.303154626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5619 -0.6466 1.6112 1.8248

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8523 -60.9920 -67.7280 2.6704 1.1755 2.8448

JOB |

Energies

Energy Value Units
SCF Done: -464.303151663 Eh
Zero-point correction 0.226708 Eh
Thermal correction to Energy 0.239797 Eh
Thermal correction to Enthalpy 0.240741 Eh
Thermal correction to Gibbs Free Energy 0.185577 Eh
Sum of electronic and zero-point Energies -464.076444 Eh
Sum of electronic and thermal Energies -464.063355 Eh
Sum of electronic and thermal Enthalpies -464.062411 Eh
Sum of electronic and thermal Free Energies -464.117575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5696 -0.6167 -1.6202 1.8248

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8446 -60.9503 -67.8786 -2.6452 1.1934 -2.7969

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