GENERAL INFO

Title: 000231632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H18O
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: -1113.42929052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3997 -1.5080 0.2123 1.5745

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6990 -146.2918 -158.2192 7.7320 -3.9761 3.7066

JOB |

Energies

Energy Value Units
SCF Done: -1113.42915968 Eh
Zero-point correction 0.359983 Eh
Thermal correction to Energy 0.380669 Eh
Thermal correction to Enthalpy 0.381614 Eh
Thermal correction to Gibbs Free Energy 0.310956 Eh
Sum of electronic and zero-point Energies -1113.069176 Eh
Sum of electronic and thermal Energies -1113.048490 Eh
Sum of electronic and thermal Enthalpies -1113.047546 Eh
Sum of electronic and thermal Free Energies -1113.118204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3753 1.5024 0.2838 1.5744

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5846 -146.2379 -158.3691 7.5144 4.6432 -2.9486

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