GENERAL INFO

Title: 000283652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178151
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: -541.551232276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8820 1.5140 -0.4242 2.4524

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4735 -76.2367 -76.3317 6.6744 -5.1603 0.7044

JOB |

Energies

Energy Value Units
SCF Done: -541.551132328 Eh
Zero-point correction 0.262782 Eh
Thermal correction to Energy 0.275481 Eh
Thermal correction to Enthalpy 0.276425 Eh
Thermal correction to Gibbs Free Energy 0.225444 Eh
Sum of electronic and zero-point Energies -541.288351 Eh
Sum of electronic and thermal Energies -541.275651 Eh
Sum of electronic and thermal Enthalpies -541.274707 Eh
Sum of electronic and thermal Free Energies -541.325688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9749 1.3679 -0.4900 2.4519

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5288 -75.2136 -76.0973 6.4487 -5.9700 0.1476

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