GENERAL INFO

Title: 000116991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 O 2
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: -654.598377737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9362 -1.4800 -0.0663 1.7525

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2207 -88.7683 -89.9693 -2.7969 -0.6903 -0.2155

JOB |

Energies

Energy Value Units
SCF Done: -654.598380784 Eh
Zero-point correction 0.257562 Eh
Thermal correction to Energy 0.272446 Eh
Thermal correction to Enthalpy 0.273390 Eh
Thermal correction to Gibbs Free Energy 0.215038 Eh
Sum of electronic and zero-point Energies -654.340819 Eh
Sum of electronic and thermal Energies -654.325935 Eh
Sum of electronic and thermal Enthalpies -654.324991 Eh
Sum of electronic and thermal Free Energies -654.383343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8952 1.5041 0.0878 1.7525

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9265 -88.8354 -90.0052 2.1778 0.5424 -0.4065

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