GENERAL INFO

Title: 000112481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88050
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: -464.306357465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3889 -1.1218 -0.7851 1.4234

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6262 -65.6878 -64.9615 -1.8074 -2.3734 -3.1806

JOB |

Energies

Energy Value Units
SCF Done: -464.306352714 Eh
Zero-point correction 0.227296 Eh
Thermal correction to Energy 0.239921 Eh
Thermal correction to Enthalpy 0.240865 Eh
Thermal correction to Gibbs Free Energy 0.186559 Eh
Sum of electronic and zero-point Energies -464.079056 Eh
Sum of electronic and thermal Energies -464.066432 Eh
Sum of electronic and thermal Enthalpies -464.065487 Eh
Sum of electronic and thermal Free Energies -464.119794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3754 -1.1199 0.7943 1.4234

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6424 -65.6918 -65.0329 1.7549 -2.4330 3.2448

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