GENERAL INFO

Title: 000034720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27946
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: -503.534132190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9939 -0.2096 1.2249 1.5913

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5129 -73.3680 -66.9487 5.9453 -0.4125 -0.7671

JOB |

Energies

Energy Value Units
SCF Done: -503.534131925 Eh
Zero-point correction 0.255981 Eh
Thermal correction to Energy 0.269072 Eh
Thermal correction to Enthalpy 0.270017 Eh
Thermal correction to Gibbs Free Energy 0.217358 Eh
Sum of electronic and zero-point Energies -503.278150 Eh
Sum of electronic and thermal Energies -503.265059 Eh
Sum of electronic and thermal Enthalpies -503.264115 Eh
Sum of electronic and thermal Free Energies -503.316774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0204 -0.2443 1.1963 1.5913

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8406 -72.9057 -66.9581 6.0269 0.0348 -1.2212

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