GENERAL INFO

Title: 000186366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1035.18908929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5072 -0.1346 1.5999 2.2021

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8387 -117.8919 -151.1152 2.4640 -3.2334 2.2676

JOB |

Energies

Energy Value Units
SCF Done: -1035.18901585 Eh
Zero-point correction 0.318833 Eh
Thermal correction to Energy 0.337852 Eh
Thermal correction to Enthalpy 0.338796 Eh
Thermal correction to Gibbs Free Energy 0.271504 Eh
Sum of electronic and zero-point Energies -1034.870183 Eh
Sum of electronic and thermal Energies -1034.851164 Eh
Sum of electronic and thermal Enthalpies -1034.850219 Eh
Sum of electronic and thermal Free Energies -1034.917512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6382 0.1242 1.4671 2.2026

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6431 -117.9897 -150.8401 2.9464 4.7013 -0.2723

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