GENERAL INFO

Title: 000220298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133559
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: -808.728078969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4659 -0.2616 -0.1201 0.5476

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4331 -108.5005 -121.9641 -2.4839 2.2346 7.4947

JOB |

Energies

Energy Value Units
SCF Done: -808.728067251 Eh
Zero-point correction 0.297193 Eh
Thermal correction to Energy 0.313368 Eh
Thermal correction to Enthalpy 0.314312 Eh
Thermal correction to Gibbs Free Energy 0.252415 Eh
Sum of electronic and zero-point Energies -808.430874 Eh
Sum of electronic and thermal Energies -808.414700 Eh
Sum of electronic and thermal Enthalpies -808.413755 Eh
Sum of electronic and thermal Free Energies -808.475652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5015 -0.2138 0.0526 0.5477

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6593 -105.8525 -124.4061 0.9869 2.8103 -4.2747

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