GENERAL INFO

Title: 000287166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185073
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: -808.752459961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0933 -0.0432 0.0655 0.1219

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3373 -112.4848 -121.4544 2.6015 -6.0427 0.1815

JOB |

Energies

Energy Value Units
SCF Done: -808.752494215 Eh
Zero-point correction 0.298935 Eh
Thermal correction to Energy 0.314670 Eh
Thermal correction to Enthalpy 0.315614 Eh
Thermal correction to Gibbs Free Energy 0.254559 Eh
Sum of electronic and zero-point Energies -808.453559 Eh
Sum of electronic and thermal Energies -808.437824 Eh
Sum of electronic and thermal Enthalpies -808.436880 Eh
Sum of electronic and thermal Free Energies -808.497935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0975 0.0464 -0.0568 0.1220

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7025 -112.9805 -121.5968 -3.1058 5.2261 1.6469

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