GENERAL INFO

Title: 000266896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165544
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: -541.600096138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2897 -0.8774 1.8669 2.4328

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5695 -84.4819 -71.0553 5.7965 -2.4179 1.6936

JOB |

Energies

Energy Value Units
SCF Done: -541.600077862 Eh
Zero-point correction 0.265828 Eh
Thermal correction to Energy 0.277579 Eh
Thermal correction to Enthalpy 0.278523 Eh
Thermal correction to Gibbs Free Energy 0.229264 Eh
Sum of electronic and zero-point Energies -541.334250 Eh
Sum of electronic and thermal Energies -541.322499 Eh
Sum of electronic and thermal Enthalpies -541.321555 Eh
Sum of electronic and thermal Free Energies -541.370814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2801 0.8909 1.8670 2.4327

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8453 -84.1705 -71.1726 6.1022 2.4713 -1.8111

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