GENERAL INFO

Title: 000277511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H18O
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: -1151.46805563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3171 0.3081 0.8571 0.9644

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3636 -149.8988 -170.8631 -3.4504 1.4298 7.2193

JOB |

Energies

Energy Value Units
SCF Done: -1151.46806407 Eh
Zero-point correction 0.365831 Eh
Thermal correction to Energy 0.386849 Eh
Thermal correction to Enthalpy 0.387793 Eh
Thermal correction to Gibbs Free Energy 0.316020 Eh
Sum of electronic and zero-point Energies -1151.102233 Eh
Sum of electronic and thermal Energies -1151.081215 Eh
Sum of electronic and thermal Enthalpies -1151.080271 Eh
Sum of electronic and thermal Free Energies -1151.152044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3027 0.2489 0.8815 0.9647

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2211 -151.3175 -169.6218 -3.4094 1.1592 8.7323

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