GENERAL INFO

Title: 000146254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 16
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: -961.009088918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2869 -0.4500 0.0629 0.5374

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8924 -119.5963 -154.5202 -1.2336 0.1920 -0.2036

JOB |

Energies

Energy Value Units
SCF Done: -961.009130354 Eh
Zero-point correction 0.322917 Eh
Thermal correction to Energy 0.339966 Eh
Thermal correction to Enthalpy 0.340910 Eh
Thermal correction to Gibbs Free Energy 0.278784 Eh
Sum of electronic and zero-point Energies -960.686214 Eh
Sum of electronic and thermal Energies -960.669165 Eh
Sum of electronic and thermal Enthalpies -960.668220 Eh
Sum of electronic and thermal Free Energies -960.730346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2085 -0.4913 0.0633 0.5375

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4672 -120.0334 -154.5214 -1.2044 0.2436 -0.1940

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