GENERAL INFO

Title: 000221625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18O2
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: -503.530725666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6683 1.4477 -0.0140 2.2089

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8151 -68.3781 -72.1215 1.0705 0.0047 -0.0325

JOB |

Energies

Energy Value Units
SCF Done: -503.530734920 Eh
Zero-point correction 0.255622 Eh
Thermal correction to Energy 0.268455 Eh
Thermal correction to Enthalpy 0.269399 Eh
Thermal correction to Gibbs Free Energy 0.218242 Eh
Sum of electronic and zero-point Energies -503.275113 Eh
Sum of electronic and thermal Energies -503.262280 Eh
Sum of electronic and thermal Enthalpies -503.261335 Eh
Sum of electronic and thermal Free Energies -503.312493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6943 -1.4174 -0.0014 2.2090

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8793 -68.3028 -72.1214 -1.1233 0.0001 0.0013

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