GENERAL INFO

Title: 000061128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45075
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: -464.038558477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5607 -3.4019 -0.5269 3.4878

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9477 -69.3245 -67.3959 -1.3761 -0.1351 -0.9847

JOB |

Energies

Energy Value Units
SCF Done: -464.038553088 Eh
Zero-point correction 0.211580 Eh
Thermal correction to Energy 0.223574 Eh
Thermal correction to Enthalpy 0.224518 Eh
Thermal correction to Gibbs Free Energy 0.173752 Eh
Sum of electronic and zero-point Energies -463.826973 Eh
Sum of electronic and thermal Energies -463.814979 Eh
Sum of electronic and thermal Enthalpies -463.814035 Eh
Sum of electronic and thermal Free Energies -463.864801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6156 3.3839 0.5789 3.4878

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0311 -69.2294 -67.4340 1.6450 0.2999 -1.0211

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