GENERAL INFO

Title: 000096509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 O 1
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: -464.058450860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0384 1.8983 -0.8896 3.6914

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4383 -66.9702 -64.7035 6.9990 -3.3546 1.3322

JOB |

Energies

Energy Value Units
SCF Done: -464.058453081 Eh
Zero-point correction 0.218094 Eh
Thermal correction to Energy 0.226707 Eh
Thermal correction to Enthalpy 0.227652 Eh
Thermal correction to Gibbs Free Energy 0.184768 Eh
Sum of electronic and zero-point Energies -463.840359 Eh
Sum of electronic and thermal Energies -463.831746 Eh
Sum of electronic and thermal Enthalpies -463.830802 Eh
Sum of electronic and thermal Free Energies -463.873685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0336 1.9072 0.8869 3.6914

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6834 -67.0519 -64.6918 -7.1410 -3.3860 -1.3405

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