GENERAL INFO

Title: 000109246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -541.355155912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4981 2.0203 0.9241 2.6795

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0455 -85.5580 -78.2881 0.1135 -1.3071 -5.9106

JOB |

Energies

Energy Value Units
SCF Done: -541.355141331 Eh
Zero-point correction 0.245472 Eh
Thermal correction to Energy 0.258550 Eh
Thermal correction to Enthalpy 0.259494 Eh
Thermal correction to Gibbs Free Energy 0.205143 Eh
Sum of electronic and zero-point Energies -541.109669 Eh
Sum of electronic and thermal Energies -541.096591 Eh
Sum of electronic and thermal Enthalpies -541.095647 Eh
Sum of electronic and thermal Free Energies -541.149998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6342 -1.8811 0.9848 2.6794

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2055 -84.7598 -78.9691 -1.0363 2.0869 6.2411

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