GENERAL INFO

Title: 000061631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44764
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: -541.577520931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1322 1.1887 -1.0727 1.6066

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7555 -76.9666 -75.2337 -2.7605 3.7060 2.5371

JOB |

Energies

Energy Value Units
SCF Done: -541.577523207 Eh
Zero-point correction 0.258977 Eh
Thermal correction to Energy 0.274579 Eh
Thermal correction to Enthalpy 0.275523 Eh
Thermal correction to Gibbs Free Energy 0.212305 Eh
Sum of electronic and zero-point Energies -541.318547 Eh
Sum of electronic and thermal Energies -541.302945 Eh
Sum of electronic and thermal Enthalpies -541.302000 Eh
Sum of electronic and thermal Free Energies -541.365218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1262 -1.5613 0.3574 1.6066

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7856 -78.6479 -73.4244 4.3598 -1.9849 0.4744

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