GENERAL INFO

Title: 000009129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 14
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: -921.773487250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0603 0.0000 0.0001 0.0603

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8673 -115.5982 -148.3098 0.0000 -0.0009 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -921.773487250 Eh
Zero-point correction 0.296662 Eh
Thermal correction to Energy 0.312393 Eh
Thermal correction to Enthalpy 0.313337 Eh
Thermal correction to Gibbs Free Energy 0.254043 Eh
Sum of electronic and zero-point Energies -921.476825 Eh
Sum of electronic and thermal Energies -921.461094 Eh
Sum of electronic and thermal Enthalpies -921.460150 Eh
Sum of electronic and thermal Free Energies -921.519444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0603 0.0000 0.0001 0.0603

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8698 -115.5982 -148.3098 0.0000 -0.0009 0.0005

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