GENERAL INFO

Title: 000292734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H30
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: -702.923811515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5210 -0.1892 -0.0911 0.5617

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2769 -114.0474 -113.2821 -0.2466 0.8883 -3.8054

JOB |

Energies

Energy Value Units
SCF Done: -702.923820895 Eh
Zero-point correction 0.432645 Eh
Thermal correction to Energy 0.453969 Eh
Thermal correction to Enthalpy 0.454913 Eh
Thermal correction to Gibbs Free Energy 0.378526 Eh
Sum of electronic and zero-point Energies -702.491176 Eh
Sum of electronic and thermal Energies -702.469852 Eh
Sum of electronic and thermal Enthalpies -702.468908 Eh
Sum of electronic and thermal Free Energies -702.545295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5186 0.1920 -0.0981 0.5616

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5728 -113.9385 -113.4077 -0.3319 -0.8722 3.8180

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