GENERAL INFO

Title: 000069456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41739
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: -702.928011000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4157 -111.4727 -117.7114 0.0003 -0.0004 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -702.928011002 Eh
Zero-point correction 0.429547 Eh
Thermal correction to Energy 0.449404 Eh
Thermal correction to Enthalpy 0.450349 Eh
Thermal correction to Gibbs Free Energy 0.382720 Eh
Sum of electronic and zero-point Energies -702.498464 Eh
Sum of electronic and thermal Energies -702.478607 Eh
Sum of electronic and thermal Enthalpies -702.477662 Eh
Sum of electronic and thermal Free Energies -702.545291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4157 -111.4727 -117.7114 0.0000 -0.0004 0.0000

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