GENERAL INFO

Title: 000286332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H20O2
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: -1189.71263648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.4874 2.3545 2.4044

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3702 -153.3083 -178.3623 -0.0326 0.0310 -6.0948

JOB |

Energies

Energy Value Units
SCF Done: -1189.71267937 Eh
Zero-point correction 0.385028 Eh
Thermal correction to Energy 0.407882 Eh
Thermal correction to Enthalpy 0.408827 Eh
Thermal correction to Gibbs Free Energy 0.329163 Eh
Sum of electronic and zero-point Energies -1189.327651 Eh
Sum of electronic and thermal Energies -1189.304797 Eh
Sum of electronic and thermal Enthalpies -1189.303853 Eh
Sum of electronic and thermal Free Energies -1189.383516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.7799 2.2737 2.4037

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3708 -155.2030 -176.6070 0.0158 0.0153 -9.0246

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