GENERAL INFO

Title: 000299553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H32
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: -704.136174509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 0.0259 -0.1022 0.1055

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8602 -115.9367 -114.7150 0.0364 -0.1536 -0.6227

JOB |

Energies

Energy Value Units
SCF Done: -704.136150097 Eh
Zero-point correction 0.461440 Eh
Thermal correction to Energy 0.479832 Eh
Thermal correction to Enthalpy 0.480776 Eh
Thermal correction to Gibbs Free Energy 0.414848 Eh
Sum of electronic and zero-point Energies -703.674710 Eh
Sum of electronic and thermal Energies -703.656318 Eh
Sum of electronic and thermal Enthalpies -703.655374 Eh
Sum of electronic and thermal Free Energies -703.721302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0077 -0.0257 -0.1019 0.1054

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8858 -115.9003 -114.7180 0.0405 -0.0675 0.6517

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