GENERAL INFO

Title: 000037100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -771.894424141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2319 -0.6871 -0.0477 0.7267

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2314 -104.0965 -122.5459 0.5778 0.3236 1.2261

JOB |

Energies

Energy Value Units
SCF Done: -771.894427437 Eh
Zero-point correction 0.314910 Eh
Thermal correction to Energy 0.330924 Eh
Thermal correction to Enthalpy 0.331868 Eh
Thermal correction to Gibbs Free Energy 0.272422 Eh
Sum of electronic and zero-point Energies -771.579517 Eh
Sum of electronic and thermal Energies -771.563504 Eh
Sum of electronic and thermal Enthalpies -771.562560 Eh
Sum of electronic and thermal Free Energies -771.622006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2289 0.6875 0.0556 0.7267

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2410 -104.1531 -122.5164 -0.5462 -0.4153 1.4050

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