GENERAL INFO

Title: 000124965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 18
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: -924.119763444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 0.2315 -0.0123 0.2318

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9455 -119.2275 -148.6342 -0.0045 0.0013 0.8267

JOB |

Energies

Energy Value Units
SCF Done: -924.119762181 Eh
Zero-point correction 0.338649 Eh
Thermal correction to Energy 0.355935 Eh
Thermal correction to Enthalpy 0.356880 Eh
Thermal correction to Gibbs Free Energy 0.294271 Eh
Sum of electronic and zero-point Energies -923.781113 Eh
Sum of electronic and thermal Energies -923.763827 Eh
Sum of electronic and thermal Enthalpies -923.762883 Eh
Sum of electronic and thermal Free Energies -923.825491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 0.2314 -0.0148 0.2319

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9452 -119.2078 -148.6486 -0.0045 0.0007 0.5100

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