GENERAL INFO

Title: 000187166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 14 O 1
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: -882.740217176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3958 0.6131 0.0001 1.5245

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1839 -112.9468 -135.4931 5.6539 0.0018 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -882.740199856 Eh
Zero-point correction 0.281234 Eh
Thermal correction to Energy 0.297123 Eh
Thermal correction to Enthalpy 0.298067 Eh
Thermal correction to Gibbs Free Energy 0.239178 Eh
Sum of electronic and zero-point Energies -882.458965 Eh
Sum of electronic and thermal Energies -882.443077 Eh
Sum of electronic and thermal Enthalpies -882.442133 Eh
Sum of electronic and thermal Free Energies -882.501021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4006 0.6021 -0.0001 1.5246

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0949 -112.9881 -135.4926 -5.5520 0.0019 -0.0011

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