GENERAL INFO

Title: 000220109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128459
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: -1189.73371458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6440 0.1323 1.7791 1.8967

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1237 -155.3935 -163.3089 0.7658 -4.1361 -4.3920

JOB |

Energies

Energy Value Units
SCF Done: -1189.73367640 Eh
Zero-point correction 0.382980 Eh
Thermal correction to Energy 0.406919 Eh
Thermal correction to Enthalpy 0.407863 Eh
Thermal correction to Gibbs Free Energy 0.326266 Eh
Sum of electronic and zero-point Energies -1189.350696 Eh
Sum of electronic and thermal Energies -1189.326757 Eh
Sum of electronic and thermal Enthalpies -1189.325813 Eh
Sum of electronic and thermal Free Energies -1189.407411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6664 0.1490 1.7699 1.8971

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3307 -154.4292 -164.0346 -2.6399 -4.2124 -2.8119

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