GENERAL INFO

Title: 000112028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 18 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: -1150.49776014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3339 0.7459 0.4663 0.9409

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2441 -152.4003 -151.9602 5.4738 -4.2095 5.8463

JOB |

Energies

Energy Value Units
SCF Done: -1150.49769739 Eh
Zero-point correction 0.356858 Eh
Thermal correction to Energy 0.377899 Eh
Thermal correction to Enthalpy 0.378843 Eh
Thermal correction to Gibbs Free Energy 0.306865 Eh
Sum of electronic and zero-point Energies -1150.140839 Eh
Sum of electronic and thermal Energies -1150.119798 Eh
Sum of electronic and thermal Enthalpies -1150.118854 Eh
Sum of electronic and thermal Free Energies -1150.190833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3219 0.8807 0.0821 0.9413

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7063 -146.8135 -158.1997 -1.7762 -5.9274 -2.0084

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