GENERAL INFO

Title: 000155429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96064
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: -617.278065546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7061 -0.4312 0.0054 0.8274

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3630 -81.8058 -100.9755 -0.5072 0.0112 -0.2658

JOB |

Energies

Energy Value Units
SCF Done: -617.278065948 Eh
Zero-point correction 0.246389 Eh
Thermal correction to Energy 0.259303 Eh
Thermal correction to Enthalpy 0.260247 Eh
Thermal correction to Gibbs Free Energy 0.206558 Eh
Sum of electronic and zero-point Energies -617.031677 Eh
Sum of electronic and thermal Energies -617.018763 Eh
Sum of electronic and thermal Enthalpies -617.017819 Eh
Sum of electronic and thermal Free Energies -617.071508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7064 0.4307 0.0011 0.8273

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4595 -81.8494 -100.9792 0.4385 0.0054 0.0051

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