GENERAL INFO

Title: 000219468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12
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: -616.029833488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8156 0.1148 -0.0003 0.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2809 -87.5911 -92.8978 -1.6947 -0.0062 -0.0283

JOB |

Energies

Energy Value Units
SCF Done: -616.029834251 Eh
Zero-point correction 0.222654 Eh
Thermal correction to Energy 0.234049 Eh
Thermal correction to Enthalpy 0.234993 Eh
Thermal correction to Gibbs Free Energy 0.184427 Eh
Sum of electronic and zero-point Energies -615.807180 Eh
Sum of electronic and thermal Energies -615.795785 Eh
Sum of electronic and thermal Enthalpies -615.794841 Eh
Sum of electronic and thermal Free Energies -615.845407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8147 -0.1205 0.0001 0.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2949 -87.6148 -92.8979 -1.6483 0.0099 0.0126

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