GENERAL INFO

Title: 000265130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166866
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: -541.580941059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3080 -1.9365 -1.3807 2.7143

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8034 -80.8348 -72.7212 3.0955 -1.8473 1.1351

JOB |

Energies

Energy Value Units
SCF Done: -541.580812335 Eh
Zero-point correction 0.262613 Eh
Thermal correction to Energy 0.276145 Eh
Thermal correction to Enthalpy 0.277089 Eh
Thermal correction to Gibbs Free Energy 0.221534 Eh
Sum of electronic and zero-point Energies -541.318199 Eh
Sum of electronic and thermal Energies -541.304668 Eh
Sum of electronic and thermal Enthalpies -541.303724 Eh
Sum of electronic and thermal Free Energies -541.359279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2665 -2.0800 1.1989 2.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6397 -80.6756 -73.1216 -3.2664 -2.0738 -1.6913

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