GENERAL INFO

Title: 000263235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16
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: -770.691776059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0328 0.2004 -0.2160 0.2965

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1524 -103.5595 -121.6126 0.0754 -3.0115 4.0487

JOB |

Energies

Energy Value Units
SCF Done: -770.691767259 Eh
Zero-point correction 0.292526 Eh
Thermal correction to Energy 0.307792 Eh
Thermal correction to Enthalpy 0.308736 Eh
Thermal correction to Gibbs Free Energy 0.250606 Eh
Sum of electronic and zero-point Energies -770.399241 Eh
Sum of electronic and thermal Energies -770.383975 Eh
Sum of electronic and thermal Enthalpies -770.383031 Eh
Sum of electronic and thermal Free Energies -770.441161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0422 -0.1931 0.2211 0.2966

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1818 -103.3893 -121.8037 -0.0255 3.2485 3.4480

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