GENERAL INFO

Title: 000140553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30
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: -702.930192937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6289 -0.3460 0.0415 0.7190

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2141 -110.6273 -117.2413 -1.2565 -1.1376 -0.4792

JOB |

Energies

Energy Value Units
SCF Done: -702.930263020 Eh
Zero-point correction 0.431024 Eh
Thermal correction to Energy 0.452935 Eh
Thermal correction to Enthalpy 0.453880 Eh
Thermal correction to Gibbs Free Energy 0.376716 Eh
Sum of electronic and zero-point Energies -702.499239 Eh
Sum of electronic and thermal Energies -702.477328 Eh
Sum of electronic and thermal Enthalpies -702.476383 Eh
Sum of electronic and thermal Free Energies -702.553547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6185 0.3656 -0.0320 0.7192

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3199 -110.7134 -117.2703 1.2721 1.0630 -0.4721

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