GENERAL INFO

Title: 000169751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102703
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: -702.939903480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1186 0.0537 0.0589 0.1429

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4470 -114.2866 -112.1372 -0.0320 0.4921 -0.4657

JOB |

Energies

Energy Value Units
SCF Done: -702.939869352 Eh
Zero-point correction 0.440895 Eh
Thermal correction to Energy 0.457515 Eh
Thermal correction to Enthalpy 0.458460 Eh
Thermal correction to Gibbs Free Energy 0.398164 Eh
Sum of electronic and zero-point Energies -702.498974 Eh
Sum of electronic and thermal Energies -702.482354 Eh
Sum of electronic and thermal Enthalpies -702.481410 Eh
Sum of electronic and thermal Free Energies -702.541706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1189 0.0528 -0.0591 0.1429

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4506 -114.2831 -112.1405 0.0297 0.4900 0.4792

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