GENERAL INFO

Title: 000133876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -539.117217106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2529 -0.2957 0.0808 0.3974

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5355 -68.8521 -76.0427 2.1312 1.1551 -0.0146

JOB |

Energies

Energy Value Units
SCF Done: -539.117194087 Eh
Zero-point correction 0.215436 Eh
Thermal correction to Energy 0.228763 Eh
Thermal correction to Enthalpy 0.229707 Eh
Thermal correction to Gibbs Free Energy 0.174536 Eh
Sum of electronic and zero-point Energies -538.901758 Eh
Sum of electronic and thermal Energies -538.888431 Eh
Sum of electronic and thermal Enthalpies -538.887487 Eh
Sum of electronic and thermal Free Energies -538.942658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2576 -0.2892 0.0894 0.3975

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3225 -69.0555 -76.1305 1.8677 0.4884 -0.0193

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