GENERAL INFO

Title: 000093691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64968
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: -541.604817609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3194 -4.6191 1.7704 5.1197

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9005 -82.6502 -73.6146 -8.2432 2.9631 3.2221

JOB |

Energies

Energy Value Units
SCF Done: -541.604830422 Eh
Zero-point correction 0.262502 Eh
Thermal correction to Energy 0.275645 Eh
Thermal correction to Enthalpy 0.276589 Eh
Thermal correction to Gibbs Free Energy 0.224004 Eh
Sum of electronic and zero-point Energies -541.342328 Eh
Sum of electronic and thermal Energies -541.329186 Eh
Sum of electronic and thermal Enthalpies -541.328242 Eh
Sum of electronic and thermal Free Energies -541.380826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1073 4.7057 -1.6856 5.1197

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3055 -83.8277 -73.4597 8.2011 -2.7523 3.1821

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