GENERAL INFO

Title: 000264397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16
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: -808.749152493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6656 0.0002 0.3808 0.7668

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1169 -112.9880 -123.0772 0.0244 -0.3296 0.0349

JOB |

Energies

Energy Value Units
SCF Done: -808.749146090 Eh
Zero-point correction 0.297105 Eh
Thermal correction to Energy 0.312688 Eh
Thermal correction to Enthalpy 0.313632 Eh
Thermal correction to Gibbs Free Energy 0.254092 Eh
Sum of electronic and zero-point Energies -808.452041 Eh
Sum of electronic and thermal Energies -808.436458 Eh
Sum of electronic and thermal Enthalpies -808.435514 Eh
Sum of electronic and thermal Free Energies -808.495054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6710 0.0000 -0.3710 0.7668

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2213 -112.9879 -123.0785 -0.0009 0.6487 -0.0029

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