GENERAL INFO

Title: 000231232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14
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: -617.269417249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.4441 0.0877 0.4527

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5939 -81.8644 -101.2050 0.0000 0.0003 -2.3778

JOB |

Energies

Energy Value Units
SCF Done: -617.269421403 Eh
Zero-point correction 0.247029 Eh
Thermal correction to Energy 0.259527 Eh
Thermal correction to Enthalpy 0.260471 Eh
Thermal correction to Gibbs Free Energy 0.208565 Eh
Sum of electronic and zero-point Energies -617.022392 Eh
Sum of electronic and thermal Energies -617.009895 Eh
Sum of electronic and thermal Enthalpies -617.008951 Eh
Sum of electronic and thermal Free Energies -617.060856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.4446 0.0848 0.4526

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5939 -81.9722 -101.1756 0.0000 0.0000 -2.5156

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