GENERAL INFO

Title: 000137171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71206
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: -658.891840649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.1035 0.2314 0.2535

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7987 -94.8516 -102.3689 0.0007 -0.0003 -4.9904

JOB |

Energies

Energy Value Units
SCF Done: -658.891730066 Eh
Zero-point correction 0.317859 Eh
Thermal correction to Energy 0.334002 Eh
Thermal correction to Enthalpy 0.334946 Eh
Thermal correction to Gibbs Free Energy 0.269190 Eh
Sum of electronic and zero-point Energies -658.573871 Eh
Sum of electronic and thermal Energies -658.557728 Eh
Sum of electronic and thermal Enthalpies -658.556784 Eh
Sum of electronic and thermal Free Energies -658.622540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0709 0.2434 0.2535

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8036 -93.0766 -104.1594 -0.0003 -0.0002 2.9002

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