GENERAL INFO

Title: 000258699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H18
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: -924.094058788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1365 0.0260 -0.0203 0.1404

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2850 -136.4656 -134.3602 1.5274 0.4490 -11.1093

JOB |

Energies

Energy Value Units
SCF Done: -924.094002137 Eh
Zero-point correction 0.336894 Eh
Thermal correction to Energy 0.355692 Eh
Thermal correction to Enthalpy 0.356637 Eh
Thermal correction to Gibbs Free Energy 0.287702 Eh
Sum of electronic and zero-point Energies -923.757108 Eh
Sum of electronic and thermal Energies -923.738310 Eh
Sum of electronic and thermal Enthalpies -923.737366 Eh
Sum of electronic and thermal Free Energies -923.806300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1360 0.0350 -0.0017 0.1404

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3127 -125.1419 -145.6652 1.0710 1.1802 -4.4182

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