GENERAL INFO

Title: 000288640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O2
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: -541.576146235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4920 -0.7004 -1.8867 4.0304

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0520 -75.2057 -71.9695 -4.0997 -6.6214 2.6200

JOB |

Energies

Energy Value Units
SCF Done: -541.576220461 Eh
Zero-point correction 0.266407 Eh
Thermal correction to Energy 0.278422 Eh
Thermal correction to Enthalpy 0.279366 Eh
Thermal correction to Gibbs Free Energy 0.228710 Eh
Sum of electronic and zero-point Energies -541.309814 Eh
Sum of electronic and thermal Energies -541.297799 Eh
Sum of electronic and thermal Enthalpies -541.296855 Eh
Sum of electronic and thermal Free Energies -541.347511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4048 -0.8743 -1.9717 4.0304

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9806 -75.4716 -72.5086 -4.5785 -6.9815 2.2699

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