GENERAL INFO

Title: 000078109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53374
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: -690.215609156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2937 0.6769 0.0172 5.3368

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3285 -89.9037 -89.2245 -11.7238 -0.3354 0.0587

JOB |

Energies

Energy Value Units
SCF Done: -690.215604357 Eh
Zero-point correction 0.218677 Eh
Thermal correction to Energy 0.232381 Eh
Thermal correction to Enthalpy 0.233325 Eh
Thermal correction to Gibbs Free Energy 0.174471 Eh
Sum of electronic and zero-point Energies -689.996927 Eh
Sum of electronic and thermal Energies -689.983223 Eh
Sum of electronic and thermal Enthalpies -689.982279 Eh
Sum of electronic and thermal Free Energies -690.041134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2970 0.6505 -0.0113 5.3368

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0973 -89.7611 -89.2301 -11.5124 0.1221 0.0901

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