GENERAL INFO

Title: 000282550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180764
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: -1151.48105526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3712 0.8178 -0.0008 1.5965

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6830 -153.6805 -161.4095 -0.2317 -0.0091 0.0232

JOB |

Energies

Energy Value Units
SCF Done: -1151.48104342 Eh
Zero-point correction 0.365710 Eh
Thermal correction to Energy 0.385591 Eh
Thermal correction to Enthalpy 0.386535 Eh
Thermal correction to Gibbs Free Energy 0.316833 Eh
Sum of electronic and zero-point Energies -1151.115334 Eh
Sum of electronic and thermal Energies -1151.095452 Eh
Sum of electronic and thermal Enthalpies -1151.094508 Eh
Sum of electronic and thermal Free Energies -1151.164210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3657 0.8269 0.0011 1.5965

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7801 -153.6689 -161.4092 0.2833 -0.0078 -0.0212

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