GENERAL INFO

Title: 000182037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -657.718191738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9775 0.2345 0.0509 1.0066

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7165 -93.4130 -105.1704 -0.2133 -2.4679 -1.7854

JOB |

Energies

Energy Value Units
SCF Done: -657.718176783 Eh
Zero-point correction 0.300226 Eh
Thermal correction to Energy 0.313218 Eh
Thermal correction to Enthalpy 0.314162 Eh
Thermal correction to Gibbs Free Energy 0.260631 Eh
Sum of electronic and zero-point Energies -657.417951 Eh
Sum of electronic and thermal Energies -657.404959 Eh
Sum of electronic and thermal Enthalpies -657.404015 Eh
Sum of electronic and thermal Free Energies -657.457546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9803 -0.2202 -0.0579 1.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9741 -93.3552 -105.2292 0.1059 2.4877 -1.5620

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