GENERAL INFO

Title: 000012217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6548
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: -464.302268333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2008 1.6773 -0.0109 2.0629

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1531 -67.2842 -60.8565 6.7915 -0.0266 0.0143

JOB |

Energies

Energy Value Units
SCF Done: -464.302268883 Eh
Zero-point correction 0.226903 Eh
Thermal correction to Energy 0.239168 Eh
Thermal correction to Enthalpy 0.240112 Eh
Thermal correction to Gibbs Free Energy 0.187240 Eh
Sum of electronic and zero-point Energies -464.075366 Eh
Sum of electronic and thermal Energies -464.063101 Eh
Sum of electronic and thermal Enthalpies -464.062157 Eh
Sum of electronic and thermal Free Energies -464.115029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1882 -1.6863 -0.0057 2.0629

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1847 -67.4020 -60.8565 6.8299 0.0150 0.0034

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