GENERAL INFO

Title: 000008136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 O 2
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: -541.583623663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2263 -0.0564 1.4182 1.8757

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9435 -74.0760 -78.5535 4.2500 -4.8237 -0.1758

JOB |

Energies

Energy Value Units
SCF Done: -541.583630042 Eh
Zero-point correction 0.259576 Eh
Thermal correction to Energy 0.274939 Eh
Thermal correction to Enthalpy 0.275883 Eh
Thermal correction to Gibbs Free Energy 0.214645 Eh
Sum of electronic and zero-point Energies -541.324054 Eh
Sum of electronic and thermal Energies -541.308691 Eh
Sum of electronic and thermal Enthalpies -541.307747 Eh
Sum of electronic and thermal Free Energies -541.368985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2204 -1.1850 -0.7910 1.8759

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1205 -77.4818 -75.2329 1.9683 6.2251 -1.9679

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