GENERAL INFO

Title: 000183186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 20 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: -1076.59347566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8854 0.2873 2.7594 3.3543

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4470 -135.8370 -171.7934 -3.6641 -5.1924 3.7151

JOB |

Energies

Energy Value Units
SCF Done: -1076.59350022 Eh
Zero-point correction 0.379464 Eh
Thermal correction to Energy 0.399399 Eh
Thermal correction to Enthalpy 0.400343 Eh
Thermal correction to Gibbs Free Energy 0.331097 Eh
Sum of electronic and zero-point Energies -1076.214037 Eh
Sum of electronic and thermal Energies -1076.194101 Eh
Sum of electronic and thermal Enthalpies -1076.193157 Eh
Sum of electronic and thermal Free Energies -1076.262403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9242 -0.0398 -2.7468 3.3539

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2312 -136.6228 -171.7149 2.4375 4.9016 3.7110

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