GENERAL INFO

Title: 000144013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -576.992835819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4186 -2.9164 0.0766 2.9473

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8474 -83.3240 -81.8868 3.9945 -0.8249 0.0474

JOB |

Energies

Energy Value Units
SCF Done: -576.992844001 Eh
Zero-point correction 0.209571 Eh
Thermal correction to Energy 0.220718 Eh
Thermal correction to Enthalpy 0.221662 Eh
Thermal correction to Gibbs Free Energy 0.172311 Eh
Sum of electronic and zero-point Energies -576.783273 Eh
Sum of electronic and thermal Energies -576.772126 Eh
Sum of electronic and thermal Enthalpies -576.771182 Eh
Sum of electronic and thermal Free Energies -576.820533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4507 2.9124 -0.0422 2.9474

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8638 -82.9820 -81.9143 -3.9630 0.5461 0.0905

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