GENERAL INFO

Title: 000043254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29386
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: -921.758772755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3628 0.0698 -0.0001 0.3694

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3362 -115.3554 -148.4394 -0.3145 -0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -921.758771878 Eh
Zero-point correction 0.296114 Eh
Thermal correction to Energy 0.311967 Eh
Thermal correction to Enthalpy 0.312911 Eh
Thermal correction to Gibbs Free Energy 0.253392 Eh
Sum of electronic and zero-point Energies -921.462657 Eh
Sum of electronic and thermal Energies -921.446805 Eh
Sum of electronic and thermal Enthalpies -921.445861 Eh
Sum of electronic and thermal Free Energies -921.505380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3626 -0.0707 0.0001 0.3694

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3332 -115.3554 -148.4394 0.3136 0.0003 0.0000

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