GENERAL INFO

Title: 000201998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -922.954691487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1872 -0.7206 0.0000 1.3888

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9028 -118.3199 -147.5342 -3.2949 0.0001 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -922.954706588 Eh
Zero-point correction 0.318101 Eh
Thermal correction to Energy 0.334744 Eh
Thermal correction to Enthalpy 0.335689 Eh
Thermal correction to Gibbs Free Energy 0.273984 Eh
Sum of electronic and zero-point Energies -922.636606 Eh
Sum of electronic and thermal Energies -922.619962 Eh
Sum of electronic and thermal Enthalpies -922.619018 Eh
Sum of electronic and thermal Free Energies -922.680723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1943 -0.7088 0.0000 1.3888

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9107 -118.4177 -147.5348 3.2004 0.0003 -0.0005

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