GENERAL INFO

Title: 000246608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151597
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: -617.253033961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1975 0.5677 -0.0668 0.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2898 -83.4527 -99.0933 0.9054 -0.2076 1.8178

JOB |

Energies

Energy Value Units
SCF Done: -617.253028796 Eh
Zero-point correction 0.246837 Eh
Thermal correction to Energy 0.259177 Eh
Thermal correction to Enthalpy 0.260121 Eh
Thermal correction to Gibbs Free Energy 0.207707 Eh
Sum of electronic and zero-point Energies -617.006192 Eh
Sum of electronic and thermal Energies -616.993852 Eh
Sum of electronic and thermal Enthalpies -616.992908 Eh
Sum of electronic and thermal Free Energies -617.045322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1957 0.5670 0.0774 0.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2850 -83.4302 -99.1563 -0.9096 -0.2124 -1.5382

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