GENERAL INFO

Title: 000170547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24
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: -699.351601480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5940 0.0313 -0.0637 0.5982

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6482 -101.8754 -114.2263 1.0483 -5.7314 0.7773

JOB |

Energies

Energy Value Units
SCF Done: -699.351598221 Eh
Zero-point correction 0.367573 Eh
Thermal correction to Energy 0.385095 Eh
Thermal correction to Enthalpy 0.386040 Eh
Thermal correction to Gibbs Free Energy 0.320009 Eh
Sum of electronic and zero-point Energies -698.984025 Eh
Sum of electronic and thermal Energies -698.966503 Eh
Sum of electronic and thermal Enthalpies -698.965559 Eh
Sum of electronic and thermal Free Energies -699.031590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5934 -0.0493 0.0608 0.5985

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1347 -102.0044 -114.0397 -1.3366 5.6478 1.5904

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