GENERAL INFO

Title: 000183228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 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: -883.898899093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2650 0.7478 -0.0001 0.7934

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5590 -109.5434 -134.6724 15.1577 0.0004 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -883.898888199 Eh
Zero-point correction 0.303167 Eh
Thermal correction to Energy 0.319839 Eh
Thermal correction to Enthalpy 0.320784 Eh
Thermal correction to Gibbs Free Energy 0.259253 Eh
Sum of electronic and zero-point Energies -883.595721 Eh
Sum of electronic and thermal Energies -883.579049 Eh
Sum of electronic and thermal Enthalpies -883.578105 Eh
Sum of electronic and thermal Free Energies -883.639635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2864 -0.7399 0.0001 0.7934

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7502 -110.4167 -134.6723 -14.8930 -0.0003 -0.0013

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