GENERAL INFO

Title: 000184204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 20 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: -1151.65336429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0001 1.2146 1.2146

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6308 -143.0428 -163.1043 -16.9190 0.0020 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -1151.65335628 Eh
Zero-point correction 0.376657 Eh
Thermal correction to Energy 0.399876 Eh
Thermal correction to Enthalpy 0.400820 Eh
Thermal correction to Gibbs Free Energy 0.319657 Eh
Sum of electronic and zero-point Energies -1151.276699 Eh
Sum of electronic and thermal Energies -1151.253480 Eh
Sum of electronic and thermal Enthalpies -1151.252536 Eh
Sum of electronic and thermal Free Energies -1151.333699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0001 1.2146 1.2146

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6210 -144.0528 -163.1762 -17.4067 -0.0025 0.0029

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