GENERAL INFO

Title: 000091521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59029
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: -652.123723812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7830 0.4036 -0.5128 1.0193

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7663 -77.0678 -90.1806 5.0411 -2.4647 -0.7344

JOB |

Energies

Energy Value Units
SCF Done: -652.123723265 Eh
Zero-point correction 0.213923 Eh
Thermal correction to Energy 0.226430 Eh
Thermal correction to Enthalpy 0.227374 Eh
Thermal correction to Gibbs Free Energy 0.173921 Eh
Sum of electronic and zero-point Energies -651.909800 Eh
Sum of electronic and thermal Energies -651.897294 Eh
Sum of electronic and thermal Enthalpies -651.896349 Eh
Sum of electronic and thermal Free Energies -651.949802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7954 -0.4072 0.4908 1.0195

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8915 -76.7167 -90.1745 -4.6785 2.0437 0.0077

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