GENERAL INFO

Title: 000083107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -767.533193485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1291 -0.0001 0.0011 3.1291

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0949 -86.5664 -111.4956 0.0004 0.0012 2.1782

JOB |

Energies

Energy Value Units
SCF Done: -767.533191597 Eh
Zero-point correction 0.254142 Eh
Thermal correction to Energy 0.269158 Eh
Thermal correction to Enthalpy 0.270103 Eh
Thermal correction to Gibbs Free Energy 0.212580 Eh
Sum of electronic and zero-point Energies -767.279049 Eh
Sum of electronic and thermal Energies -767.264033 Eh
Sum of electronic and thermal Enthalpies -767.263089 Eh
Sum of electronic and thermal Free Energies -767.320612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1293 0.0004 0.0012 3.1293

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5477 -86.3791 -111.6841 -0.0003 -0.0020 0.0173

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