GENERAL INFO

Title: 000232755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12O2
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: -690.242435751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2224 0.2779 -1.3964 1.8766

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5797 -81.1643 -97.9574 5.8541 -4.1656 1.2226

JOB |

Energies

Energy Value Units
SCF Done: -690.242435535 Eh
Zero-point correction 0.217977 Eh
Thermal correction to Energy 0.232034 Eh
Thermal correction to Enthalpy 0.232978 Eh
Thermal correction to Gibbs Free Energy 0.175094 Eh
Sum of electronic and zero-point Energies -690.024458 Eh
Sum of electronic and thermal Energies -690.010402 Eh
Sum of electronic and thermal Enthalpies -690.009458 Eh
Sum of electronic and thermal Free Energies -690.067341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3340 -0.0537 -1.3178 1.8759

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4256 -77.8059 -97.2558 3.5680 -4.5524 1.0457

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