GENERAL INFO

Title: 000264421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H18
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: -962.181742550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1371 -0.6634 0.0861 0.6828

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5014 -135.0154 -140.7753 0.2268 3.6862 2.8168

JOB |

Energies

Energy Value Units
SCF Done: -962.181767099 Eh
Zero-point correction 0.343487 Eh
Thermal correction to Energy 0.362561 Eh
Thermal correction to Enthalpy 0.363505 Eh
Thermal correction to Gibbs Free Energy 0.295222 Eh
Sum of electronic and zero-point Energies -961.838281 Eh
Sum of electronic and thermal Energies -961.819206 Eh
Sum of electronic and thermal Enthalpies -961.818262 Eh
Sum of electronic and thermal Free Energies -961.886546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1957 -0.6404 0.1337 0.6829

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6171 -134.5126 -141.2190 1.3442 3.3036 2.6759

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