GENERAL INFO

Title: 000141840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 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: -1000.23671298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.1237 0.1237

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7181 -144.2838 -145.1981 -2.8970 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1000.23672343 Eh
Zero-point correction 0.351974 Eh
Thermal correction to Energy 0.370168 Eh
Thermal correction to Enthalpy 0.371112 Eh
Thermal correction to Gibbs Free Energy 0.306337 Eh
Sum of electronic and zero-point Energies -999.884750 Eh
Sum of electronic and thermal Energies -999.866556 Eh
Sum of electronic and thermal Enthalpies -999.865612 Eh
Sum of electronic and thermal Free Energies -999.930386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.1239 0.1239

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5267 -144.4745 -145.1976 -2.4420 -0.0001 0.0000

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