GENERAL INFO

Title: 000108311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86080
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: -541.334695995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8219 1.2727 -0.1289 1.5205

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0706 -75.4404 -78.4266 -6.2213 4.9636 5.5551

JOB |

Energies

Energy Value Units
SCF Done: -541.334692196 Eh
Zero-point correction 0.245496 Eh
Thermal correction to Energy 0.259102 Eh
Thermal correction to Enthalpy 0.260046 Eh
Thermal correction to Gibbs Free Energy 0.204085 Eh
Sum of electronic and zero-point Energies -541.089196 Eh
Sum of electronic and thermal Energies -541.075590 Eh
Sum of electronic and thermal Enthalpies -541.074646 Eh
Sum of electronic and thermal Free Energies -541.130608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8382 1.2643 -0.1040 1.5204

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9487 -75.4549 -78.2155 -5.9976 4.8973 5.5657

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