GENERAL INFO

Title: 000040266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20
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: -773.090934129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0760 -0.1029 0.0327 1.0814

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8813 -106.4287 -124.4875 -0.8025 -1.2064 -0.8903

JOB |

Energies

Energy Value Units
SCF Done: -773.090931825 Eh
Zero-point correction 0.338433 Eh
Thermal correction to Energy 0.354741 Eh
Thermal correction to Enthalpy 0.355685 Eh
Thermal correction to Gibbs Free Energy 0.295096 Eh
Sum of electronic and zero-point Energies -772.752498 Eh
Sum of electronic and thermal Energies -772.736191 Eh
Sum of electronic and thermal Enthalpies -772.735247 Eh
Sum of electronic and thermal Free Energies -772.795836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0750 0.1130 -0.0346 1.0815

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1745 -106.4585 -124.4791 0.8661 1.2227 -0.9449

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