GENERAL INFO

Title: 000094282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61862
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: -541.594541717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3690 1.3173 -1.2259 2.2610

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2493 -69.8346 -78.8341 -1.7478 -4.3575 0.8139

JOB |

Energies

Energy Value Units
SCF Done: -541.594543176 Eh
Zero-point correction 0.260168 Eh
Thermal correction to Energy 0.275077 Eh
Thermal correction to Enthalpy 0.276022 Eh
Thermal correction to Gibbs Free Energy 0.215043 Eh
Sum of electronic and zero-point Energies -541.334375 Eh
Sum of electronic and thermal Energies -541.319466 Eh
Sum of electronic and thermal Enthalpies -541.318522 Eh
Sum of electronic and thermal Free Energies -541.379500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3668 1.3278 -1.2170 2.2610

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5796 -69.7740 -78.8553 -1.5822 -4.5368 0.8648

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