GENERAL INFO

Title: 000143793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77678
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: -576.994416044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8867 1.9554 -0.4465 4.3737

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2777 -73.3430 -81.8197 -9.6015 1.4416 -0.0281

JOB |

Energies

Energy Value Units
SCF Done: -576.994404902 Eh
Zero-point correction 0.209684 Eh
Thermal correction to Energy 0.220793 Eh
Thermal correction to Enthalpy 0.221737 Eh
Thermal correction to Gibbs Free Energy 0.172568 Eh
Sum of electronic and zero-point Energies -576.784721 Eh
Sum of electronic and thermal Energies -576.773612 Eh
Sum of electronic and thermal Enthalpies -576.772668 Eh
Sum of electronic and thermal Free Energies -576.821837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8543 -2.0355 -0.3595 4.3736

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6119 -73.8665 -81.7947 -10.0527 -1.1392 -0.0612

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