GENERAL INFO

Title: 000250113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14O2
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: -653.340305578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8884 -1.5212 -0.7595 1.9183

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5871 -92.4562 -84.4922 2.1690 3.3930 2.9945

JOB |

Energies

Energy Value Units
SCF Done: -653.340353989 Eh
Zero-point correction 0.233352 Eh
Thermal correction to Energy 0.248155 Eh
Thermal correction to Enthalpy 0.249100 Eh
Thermal correction to Gibbs Free Energy 0.189344 Eh
Sum of electronic and zero-point Energies -653.107002 Eh
Sum of electronic and thermal Energies -653.092199 Eh
Sum of electronic and thermal Enthalpies -653.091254 Eh
Sum of electronic and thermal Free Energies -653.151010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8775 1.6231 0.5246 1.9182

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1686 -85.5529 -91.6541 3.5393 -0.3145 -4.0026

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