GENERAL INFO

Title: 000033929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21540
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: -617.275570431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7905 0.4576 0.0043 0.9134

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2235 -81.8718 -101.0091 0.2896 -0.1844 0.4578

JOB |

Energies

Energy Value Units
SCF Done: -617.275579233 Eh
Zero-point correction 0.245632 Eh
Thermal correction to Energy 0.258771 Eh
Thermal correction to Enthalpy 0.259715 Eh
Thermal correction to Gibbs Free Energy 0.206294 Eh
Sum of electronic and zero-point Energies -617.029947 Eh
Sum of electronic and thermal Energies -617.016809 Eh
Sum of electronic and thermal Enthalpies -617.015865 Eh
Sum of electronic and thermal Free Energies -617.069285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7983 0.4439 -0.0004 0.9134

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3064 -81.9262 -101.0217 -0.1805 -0.0017 0.0023

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