GENERAL INFO

Title: 000182400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 14
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: -883.712218845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7605 -0.3678 -0.0002 0.8447

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0202 -109.5067 -141.2383 -0.2853 0.0006 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -883.712188108 Eh
Zero-point correction 0.289708 Eh
Thermal correction to Energy 0.305279 Eh
Thermal correction to Enthalpy 0.306223 Eh
Thermal correction to Gibbs Free Energy 0.247946 Eh
Sum of electronic and zero-point Energies -883.422480 Eh
Sum of electronic and thermal Energies -883.406910 Eh
Sum of electronic and thermal Enthalpies -883.405965 Eh
Sum of electronic and thermal Free Energies -883.464242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7677 0.3525 0.0002 0.8447

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0263 -109.5259 -141.2377 0.2448 -0.0004 0.0023

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