GENERAL INFO

Title: 000043512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29217
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: -693.375236879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0058 0.0124 -0.0737 1.0086

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9019 -91.8308 -112.2554 -0.3882 0.4022 0.8320

JOB |

Energies

Energy Value Units
SCF Done: -693.375236700 Eh
Zero-point correction 0.259201 Eh
Thermal correction to Energy 0.272195 Eh
Thermal correction to Enthalpy 0.273139 Eh
Thermal correction to Gibbs Free Energy 0.220030 Eh
Sum of electronic and zero-point Energies -693.116036 Eh
Sum of electronic and thermal Energies -693.103042 Eh
Sum of electronic and thermal Enthalpies -693.102097 Eh
Sum of electronic and thermal Free Energies -693.155207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0059 -0.0077 0.0726 1.0086

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0388 -91.8232 -112.2676 0.3533 -0.3639 0.6912

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