GENERAL INFO

Title: 000179441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110087
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: -690.243667717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5215 1.5182 1.3229 2.5239

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9535 -87.4356 -96.1106 -3.1945 4.0056 -4.0161

JOB |

Energies

Energy Value Units
SCF Done: -690.243673992 Eh
Zero-point correction 0.221324 Eh
Thermal correction to Energy 0.233722 Eh
Thermal correction to Enthalpy 0.234666 Eh
Thermal correction to Gibbs Free Energy 0.183214 Eh
Sum of electronic and zero-point Energies -690.022350 Eh
Sum of electronic and thermal Energies -690.009952 Eh
Sum of electronic and thermal Enthalpies -690.009008 Eh
Sum of electronic and thermal Free Energies -690.060460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6241 -1.5308 1.1782 2.5237

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4598 -87.1064 -96.5440 -3.2663 -3.1176 3.7078

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