GENERAL INFO

Title: 000264852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -658.897228468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 -0.2348 -0.0017 0.2349

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1531 -98.5162 -99.9574 -0.0381 -3.2017 0.0293

JOB |

Energies

Energy Value Units
SCF Done: -658.897220107 Eh
Zero-point correction 0.315094 Eh
Thermal correction to Energy 0.332082 Eh
Thermal correction to Enthalpy 0.333026 Eh
Thermal correction to Gibbs Free Energy 0.269499 Eh
Sum of electronic and zero-point Energies -658.582126 Eh
Sum of electronic and thermal Energies -658.565138 Eh
Sum of electronic and thermal Enthalpies -658.564194 Eh
Sum of electronic and thermal Free Energies -658.627721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.2347 0.0011 0.2347

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0262 -98.5051 -100.0850 0.0144 -3.0813 -0.0027

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