GENERAL INFO

Title: 000118622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18
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: -847.941079787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -0.5084 -0.2181 0.5532

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8873 -112.6815 -126.7136 -0.1339 -0.0563 0.8789

JOB |

Energies

Energy Value Units
SCF Done: -847.941123305 Eh
Zero-point correction 0.323015 Eh
Thermal correction to Energy 0.341212 Eh
Thermal correction to Enthalpy 0.342157 Eh
Thermal correction to Gibbs Free Energy 0.275006 Eh
Sum of electronic and zero-point Energies -847.618108 Eh
Sum of electronic and thermal Energies -847.599911 Eh
Sum of electronic and thermal Enthalpies -847.598967 Eh
Sum of electronic and thermal Free Energies -847.666117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -0.5325 0.1507 0.5534

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8890 -112.6706 -126.6971 -0.0243 -0.0050 0.9287

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