GENERAL INFO

Title: 000076811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -617.211365225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0172 0.2560 0.0587 0.2632

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5001 -84.1952 -97.0585 -0.9541 4.0815 3.4539

JOB |

Energies

Energy Value Units
SCF Done: -617.211358129 Eh
Zero-point correction 0.245025 Eh
Thermal correction to Energy 0.257975 Eh
Thermal correction to Enthalpy 0.258919 Eh
Thermal correction to Gibbs Free Energy 0.204433 Eh
Sum of electronic and zero-point Energies -616.966333 Eh
Sum of electronic and thermal Energies -616.953383 Eh
Sum of electronic and thermal Enthalpies -616.952439 Eh
Sum of electronic and thermal Free Energies -617.006925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 0.2628 -0.0009 0.2628

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9439 -83.3371 -98.4796 0.0105 3.0484 -0.0140

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