GENERAL INFO

Title: 000226002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16O2
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: -464.287233063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3595 3.3131 -1.0015 3.4798

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0902 -64.4403 -62.2859 3.7100 -2.6932 -0.2664

JOB |

Energies

Energy Value Units
SCF Done: -464.287223981 Eh
Zero-point correction 0.224964 Eh
Thermal correction to Energy 0.237915 Eh
Thermal correction to Enthalpy 0.238860 Eh
Thermal correction to Gibbs Free Energy 0.185661 Eh
Sum of electronic and zero-point Energies -464.062259 Eh
Sum of electronic and thermal Energies -464.049309 Eh
Sum of electronic and thermal Enthalpies -464.048364 Eh
Sum of electronic and thermal Free Energies -464.101563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2910 3.2445 1.2241 3.4799

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8339 -64.3265 -62.7112 -3.6728 -3.1784 -0.2827

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