GENERAL INFO

Title: 000182865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 O 3
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: -842.695441351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3831 -2.5801 -0.0487 3.5126

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2223 -107.5838 -114.0692 2.6740 1.5310 0.3173

JOB |

Energies

Energy Value Units
SCF Done: -842.695442562 Eh
Zero-point correction 0.256438 Eh
Thermal correction to Energy 0.272307 Eh
Thermal correction to Enthalpy 0.273251 Eh
Thermal correction to Gibbs Free Energy 0.212979 Eh
Sum of electronic and zero-point Energies -842.439005 Eh
Sum of electronic and thermal Energies -842.423136 Eh
Sum of electronic and thermal Enthalpies -842.422191 Eh
Sum of electronic and thermal Free Energies -842.482463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0784 2.8317 0.0543 3.5130

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1980 -107.4475 -114.1306 0.5695 0.1891 0.2767

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