GENERAL INFO

Title: 000142674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -579.328619705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5120 1.5724 0.0821 1.6557

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9889 -80.0347 -88.4194 3.8923 0.4795 0.4575

JOB |

Energies

Energy Value Units
SCF Done: -579.328611326 Eh
Zero-point correction 0.248813 Eh
Thermal correction to Energy 0.263680 Eh
Thermal correction to Enthalpy 0.264624 Eh
Thermal correction to Gibbs Free Energy 0.207115 Eh
Sum of electronic and zero-point Energies -579.079798 Eh
Sum of electronic and thermal Energies -579.064932 Eh
Sum of electronic and thermal Enthalpies -579.063987 Eh
Sum of electronic and thermal Free Energies -579.121497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5143 1.5738 0.0057 1.6557

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1638 -80.0320 -88.4486 -4.1841 -0.0109 -0.0067

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