GENERAL INFO

Title: 000121719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92311
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: -464.013312629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4820 -0.7917 0.4846 3.6036

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9916 -63.0556 -66.5763 -4.0335 1.0999 0.5284

JOB |

Energies

Energy Value Units
SCF Done: -464.013401699 Eh
Zero-point correction 0.212934 Eh
Thermal correction to Energy 0.223465 Eh
Thermal correction to Enthalpy 0.224410 Eh
Thermal correction to Gibbs Free Energy 0.177864 Eh
Sum of electronic and zero-point Energies -463.800468 Eh
Sum of electronic and thermal Energies -463.789936 Eh
Sum of electronic and thermal Enthalpies -463.788992 Eh
Sum of electronic and thermal Free Energies -463.835537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4417 0.7490 -0.7597 3.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2699 -63.0068 -66.8331 3.9844 -2.0294 0.4166

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