GENERAL INFO

Title: 000220748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133190
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: -541.593021194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2511 1.1946 -0.8602 1.9319

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3610 -76.8484 -75.7907 4.2975 0.5053 2.4924

JOB |

Energies

Energy Value Units
SCF Done: -541.593014391 Eh
Zero-point correction 0.259526 Eh
Thermal correction to Energy 0.274614 Eh
Thermal correction to Enthalpy 0.275558 Eh
Thermal correction to Gibbs Free Energy 0.216558 Eh
Sum of electronic and zero-point Energies -541.333489 Eh
Sum of electronic and thermal Energies -541.318401 Eh
Sum of electronic and thermal Enthalpies -541.317456 Eh
Sum of electronic and thermal Free Energies -541.376456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2080 -1.3654 0.6412 1.9326

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0578 -78.0790 -74.8380 -3.6779 -1.3952 1.9740

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