GENERAL INFO

Title: 000141306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73460
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: -464.275328434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6021 0.1192 -0.0359 1.6070

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8018 -67.6387 -61.6969 2.2322 -0.3586 0.1879

JOB |

Energies

Energy Value Units
SCF Done: -464.275328938 Eh
Zero-point correction 0.227238 Eh
Thermal correction to Energy 0.239081 Eh
Thermal correction to Enthalpy 0.240026 Eh
Thermal correction to Gibbs Free Energy 0.190294 Eh
Sum of electronic and zero-point Energies -464.048091 Eh
Sum of electronic and thermal Energies -464.036248 Eh
Sum of electronic and thermal Enthalpies -464.035303 Eh
Sum of electronic and thermal Free Energies -464.085035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6011 -0.1350 -0.0308 1.6071

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7100 -67.6896 -61.6856 2.1465 0.1759 -0.0031

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