GENERAL INFO

Title: 000095709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 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: -882.894879882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0503 1.4507 0.7978 3.4707

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9330 -112.9841 -117.2585 5.0550 -5.0875 -4.8372

JOB |

Energies

Energy Value Units
SCF Done: -882.894915183 Eh
Zero-point correction 0.292619 Eh
Thermal correction to Energy 0.309956 Eh
Thermal correction to Enthalpy 0.310900 Eh
Thermal correction to Gibbs Free Energy 0.246980 Eh
Sum of electronic and zero-point Energies -882.602296 Eh
Sum of electronic and thermal Energies -882.584959 Eh
Sum of electronic and thermal Enthalpies -882.584015 Eh
Sum of electronic and thermal Free Energies -882.647935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2782 -0.6143 -0.9609 3.4709

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8204 -115.2595 -118.1455 1.0757 -6.0417 1.0083

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