GENERAL INFO

Title: 000123128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91559
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: -693.361555001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3157 -97.0714 -106.5275 0.0002 0.0001 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -693.361555002 Eh
Zero-point correction 0.256748 Eh
Thermal correction to Energy 0.269243 Eh
Thermal correction to Enthalpy 0.270188 Eh
Thermal correction to Gibbs Free Energy 0.216692 Eh
Sum of electronic and zero-point Energies -693.104807 Eh
Sum of electronic and thermal Energies -693.092312 Eh
Sum of electronic and thermal Enthalpies -693.091367 Eh
Sum of electronic and thermal Free Energies -693.144863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3156 -97.0714 -106.5275 0.0003 -0.0001 0.0007

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