GENERAL INFO

Title: 000039218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16
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: -580.394140097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1694 -0.2836 -0.0375 0.3325

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5803 -84.7370 -86.9759 2.3585 -2.5998 -0.8018

JOB |

Energies

Energy Value Units
SCF Done: -580.394157184 Eh
Zero-point correction 0.261482 Eh
Thermal correction to Energy 0.275062 Eh
Thermal correction to Enthalpy 0.276006 Eh
Thermal correction to Gibbs Free Energy 0.218449 Eh
Sum of electronic and zero-point Energies -580.132675 Eh
Sum of electronic and thermal Energies -580.119096 Eh
Sum of electronic and thermal Enthalpies -580.118151 Eh
Sum of electronic and thermal Free Energies -580.175708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1336 0.2905 -0.0904 0.3323

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6812 -85.9098 -86.7751 -1.2676 3.3011 -0.8860

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