GENERAL INFO

Title: 000028295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23157
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: -657.710189907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.6347 -0.1010 0.6427

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5308 -93.3598 -105.4336 0.0003 -0.0008 4.8040

JOB |

Energies

Energy Value Units
SCF Done: -657.710189029 Eh
Zero-point correction 0.295091 Eh
Thermal correction to Energy 0.309902 Eh
Thermal correction to Enthalpy 0.310846 Eh
Thermal correction to Gibbs Free Energy 0.254069 Eh
Sum of electronic and zero-point Energies -657.415098 Eh
Sum of electronic and thermal Energies -657.400288 Eh
Sum of electronic and thermal Enthalpies -657.399343 Eh
Sum of electronic and thermal Free Energies -657.456120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.6345 -0.1018 0.6427

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5308 -93.5330 -105.4141 0.0003 -0.0005 -4.8285

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