GENERAL INFO

Title: 000221894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130401
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: -541.594555313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9679 0.6730 -0.3538 1.2309

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7396 -78.8641 -72.6479 -3.7808 1.0725 -0.1628

JOB |

Energies

Energy Value Units
SCF Done: -541.594590209 Eh
Zero-point correction 0.264116 Eh
Thermal correction to Energy 0.276410 Eh
Thermal correction to Enthalpy 0.277354 Eh
Thermal correction to Gibbs Free Energy 0.226090 Eh
Sum of electronic and zero-point Energies -541.330474 Eh
Sum of electronic and thermal Energies -541.318181 Eh
Sum of electronic and thermal Enthalpies -541.317236 Eh
Sum of electronic and thermal Free Energies -541.368500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9787 0.6834 -0.3002 1.2309

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6172 -78.9557 -72.6937 -3.6350 0.8050 -0.6137

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