GENERAL INFO

Title: 000074253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -652.149553236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7051 2.6282 0.2687 2.7344

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6915 -80.7614 -88.6508 -6.0009 -0.8777 0.3614

JOB |

Energies

Energy Value Units
SCF Done: -652.149553209 Eh
Zero-point correction 0.212841 Eh
Thermal correction to Energy 0.225785 Eh
Thermal correction to Enthalpy 0.226729 Eh
Thermal correction to Gibbs Free Energy 0.171964 Eh
Sum of electronic and zero-point Energies -651.936712 Eh
Sum of electronic and thermal Energies -651.923768 Eh
Sum of electronic and thermal Enthalpies -651.922824 Eh
Sum of electronic and thermal Free Energies -651.977589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7778 -2.5636 -0.5469 2.7343

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4951 -81.5969 -88.5504 5.4574 1.3411 0.9770

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