GENERAL INFO

Title: 000085357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54315
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: -617.264670374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.6398 0.6398

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5033 -83.2143 -92.3680 -0.3040 0.0000 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -617.264666059 Eh
Zero-point correction 0.247846 Eh
Thermal correction to Energy 0.259346 Eh
Thermal correction to Enthalpy 0.260290 Eh
Thermal correction to Gibbs Free Energy 0.209988 Eh
Sum of electronic and zero-point Energies -617.016820 Eh
Sum of electronic and thermal Energies -617.005320 Eh
Sum of electronic and thermal Enthalpies -617.004376 Eh
Sum of electronic and thermal Free Energies -617.054678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.6398 0.6398

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4922 -83.2258 -92.3838 0.4456 0.0000 -0.0003

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