GENERAL INFO

Title: 000137174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20
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: -658.889154401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2805 -0.1645 -0.0406 0.3277

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8449 -100.2935 -96.6145 1.6307 -1.7794 -2.7941

JOB |

Energies

Energy Value Units
SCF Done: -658.889183303 Eh
Zero-point correction 0.317225 Eh
Thermal correction to Energy 0.333536 Eh
Thermal correction to Enthalpy 0.334481 Eh
Thermal correction to Gibbs Free Energy 0.270785 Eh
Sum of electronic and zero-point Energies -658.571958 Eh
Sum of electronic and thermal Energies -658.555647 Eh
Sum of electronic and thermal Enthalpies -658.554703 Eh
Sum of electronic and thermal Free Energies -658.618399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2931 -0.1471 -0.0072 0.3280

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7351 -100.2166 -96.9034 1.8916 -2.0744 -2.6538

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