GENERAL INFO

Title: 000131308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -690.143562081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3954 0.1941 -0.0764 1.4109

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7051 -82.9933 -97.9864 8.4390 2.4941 2.0491

JOB |

Energies

Energy Value Units
SCF Done: -690.143578592 Eh
Zero-point correction 0.216074 Eh
Thermal correction to Energy 0.230839 Eh
Thermal correction to Enthalpy 0.231783 Eh
Thermal correction to Gibbs Free Energy 0.171835 Eh
Sum of electronic and zero-point Energies -689.927504 Eh
Sum of electronic and thermal Energies -689.912740 Eh
Sum of electronic and thermal Enthalpies -689.911796 Eh
Sum of electronic and thermal Free Energies -689.971744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3853 -0.2200 0.1523 1.4109

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1247 -82.2933 -98.3742 -8.9214 -0.5658 -0.0100

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