GENERAL INFO

Title: 000087388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55947
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: -617.287073952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3042 0.2831 -0.0056 0.4156

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3120 -81.7226 -100.9491 -1.1825 0.0154 -0.3140

JOB |

Energies

Energy Value Units
SCF Done: -617.287067176 Eh
Zero-point correction 0.245952 Eh
Thermal correction to Energy 0.259005 Eh
Thermal correction to Enthalpy 0.259949 Eh
Thermal correction to Gibbs Free Energy 0.206740 Eh
Sum of electronic and zero-point Energies -617.041115 Eh
Sum of electronic and thermal Energies -617.028062 Eh
Sum of electronic and thermal Enthalpies -617.027118 Eh
Sum of electronic and thermal Free Energies -617.080327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2957 0.2922 0.0009 0.4157

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2656 -81.8137 -100.9545 1.1335 -0.0040 -0.0014

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