GENERAL INFO

Title: 000086733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58375
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: -464.271105111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2238 0.3715 -0.9493 1.5928

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1336 -65.7809 -62.7087 -5.0178 1.1591 0.5546

JOB |

Energies

Energy Value Units
SCF Done: -464.271141893 Eh
Zero-point correction 0.228343 Eh
Thermal correction to Energy 0.240062 Eh
Thermal correction to Enthalpy 0.241006 Eh
Thermal correction to Gibbs Free Energy 0.189577 Eh
Sum of electronic and zero-point Energies -464.042799 Eh
Sum of electronic and thermal Energies -464.031080 Eh
Sum of electronic and thermal Enthalpies -464.030136 Eh
Sum of electronic and thermal Free Energies -464.081565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2158 0.2200 1.0049 1.5926

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2801 -65.4161 -62.7487 4.7856 2.1804 -1.0446

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