GENERAL INFO

Title: 000162294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100269
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: -541.589609991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3124 0.7783 1.5105 2.1471

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6496 -72.0318 -74.7218 -9.4876 -5.0976 -1.7232

JOB |

Energies

Energy Value Units
SCF Done: -541.589580041 Eh
Zero-point correction 0.258892 Eh
Thermal correction to Energy 0.273335 Eh
Thermal correction to Enthalpy 0.274279 Eh
Thermal correction to Gibbs Free Energy 0.215230 Eh
Sum of electronic and zero-point Energies -541.330688 Eh
Sum of electronic and thermal Energies -541.316245 Eh
Sum of electronic and thermal Enthalpies -541.315301 Eh
Sum of electronic and thermal Free Energies -541.374350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3254 -0.7265 -1.5250 2.1471

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2312 -72.4526 -74.6306 9.5150 5.3999 -1.4947

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