GENERAL INFO

Title: 000102708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81841
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: -539.046860093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9851 1.1971 0.7099 2.4243

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5142 -69.1528 -72.2249 -6.2888 -2.5416 -5.3041

JOB |

Energies

Energy Value Units
SCF Done: -539.046815800 Eh
Zero-point correction 0.211719 Eh
Thermal correction to Energy 0.226199 Eh
Thermal correction to Enthalpy 0.227143 Eh
Thermal correction to Gibbs Free Energy 0.167989 Eh
Sum of electronic and zero-point Energies -538.835096 Eh
Sum of electronic and thermal Energies -538.820617 Eh
Sum of electronic and thermal Enthalpies -538.819673 Eh
Sum of electronic and thermal Free Energies -538.878827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1512 0.9486 -0.5929 2.4246

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9694 -67.6431 -72.0769 6.1455 -3.0269 4.3723

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