GENERAL INFO

Title: 000147190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -693.421105003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5359 -91.6616 -111.9597 -1.8488 0.0009 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -693.421063441 Eh
Zero-point correction 0.258827 Eh
Thermal correction to Energy 0.272379 Eh
Thermal correction to Enthalpy 0.273323 Eh
Thermal correction to Gibbs Free Energy 0.219728 Eh
Sum of electronic and zero-point Energies -693.162236 Eh
Sum of electronic and thermal Energies -693.148685 Eh
Sum of electronic and thermal Enthalpies -693.147740 Eh
Sum of electronic and thermal Free Energies -693.201335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3592 -91.8418 -111.9575 -1.6296 0.0009 -0.0004

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