GENERAL INFO

Title: 000299968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187677
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: -653.368634255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0997 -0.5309 0.7716 1.4445

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1125 -80.0099 -88.6464 2.9199 -8.0801 -0.8269

JOB |

Energies

Energy Value Units
SCF Done: -653.368658648 Eh
Zero-point correction 0.236602 Eh
Thermal correction to Energy 0.249687 Eh
Thermal correction to Enthalpy 0.250631 Eh
Thermal correction to Gibbs Free Energy 0.195326 Eh
Sum of electronic and zero-point Energies -653.132056 Eh
Sum of electronic and thermal Energies -653.118972 Eh
Sum of electronic and thermal Enthalpies -653.118028 Eh
Sum of electronic and thermal Free Energies -653.173332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0700 -0.6284 0.7391 1.4443

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5149 -80.2897 -88.7239 3.8717 -7.7829 0.0888

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