GENERAL INFO

Title: 000034715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -503.535686794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2517 -2.2512 1.2302 3.4134

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7967 -66.1351 -70.2275 0.9075 0.0043 3.0609

JOB |

Energies

Energy Value Units
SCF Done: -503.535694720 Eh
Zero-point correction 0.254760 Eh
Thermal correction to Energy 0.267926 Eh
Thermal correction to Enthalpy 0.268870 Eh
Thermal correction to Gibbs Free Energy 0.216956 Eh
Sum of electronic and zero-point Energies -503.280935 Eh
Sum of electronic and thermal Energies -503.267769 Eh
Sum of electronic and thermal Enthalpies -503.266825 Eh
Sum of electronic and thermal Free Energies -503.318738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1709 -2.2957 1.2917 3.4134

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7497 -66.1091 -70.5041 1.1257 0.0061 3.0157

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