GENERAL INFO

Title: 000287173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185049
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: -808.648948669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0168 0.1758 0.4883 0.5192

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7174 -121.7166 -112.1555 0.8839 2.1158 1.0256

JOB |

Energies

Energy Value Units
SCF Done: -808.649030959 Eh
Zero-point correction 0.297962 Eh
Thermal correction to Energy 0.312657 Eh
Thermal correction to Enthalpy 0.313601 Eh
Thermal correction to Gibbs Free Energy 0.257009 Eh
Sum of electronic and zero-point Energies -808.351069 Eh
Sum of electronic and thermal Energies -808.336374 Eh
Sum of electronic and thermal Enthalpies -808.335429 Eh
Sum of electronic and thermal Free Energies -808.392022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 0.1797 0.4867 0.5188

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6243 -121.7856 -112.1729 -0.0342 2.2122 0.8828

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