GENERAL INFO

Title: 000141091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73626
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: -657.658821492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2316 -0.0570 0.1855 0.3022

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4239 -111.8356 -92.4088 5.1903 1.3269 -4.5597

JOB |

Energies

Energy Value Units
SCF Done: -657.659014175 Eh
Zero-point correction 0.296058 Eh
Thermal correction to Energy 0.310120 Eh
Thermal correction to Enthalpy 0.311064 Eh
Thermal correction to Gibbs Free Energy 0.256598 Eh
Sum of electronic and zero-point Energies -657.362957 Eh
Sum of electronic and thermal Energies -657.348894 Eh
Sum of electronic and thermal Enthalpies -657.347950 Eh
Sum of electronic and thermal Free Energies -657.402416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2242 -0.1109 -0.1695 0.3021

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4167 -111.1619 -94.1076 -2.3763 1.0479 7.3258

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