GENERAL INFO

Title: 000154828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97384
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: -693.374487334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2118 -0.6292 -0.1845 0.6890

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1608 -90.6067 -111.9448 -0.7011 0.5959 -1.8319

JOB |

Energies

Energy Value Units
SCF Done: -693.374503896 Eh
Zero-point correction 0.258673 Eh
Thermal correction to Energy 0.271896 Eh
Thermal correction to Enthalpy 0.272840 Eh
Thermal correction to Gibbs Free Energy 0.219592 Eh
Sum of electronic and zero-point Energies -693.115831 Eh
Sum of electronic and thermal Energies -693.102608 Eh
Sum of electronic and thermal Enthalpies -693.101664 Eh
Sum of electronic and thermal Free Energies -693.154912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2252 -0.6257 0.1802 0.6890

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1338 -90.7376 -111.9262 0.7112 0.5788 2.0096

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