GENERAL INFO

Title: 000130293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 O 2
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: -853.186450940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8125 -1.3237 1.8718 2.4322

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0682 -125.9113 -127.2344 -0.2583 -3.1148 8.8091

JOB |

Energies

Energy Value Units
SCF Done: -853.186357453 Eh
Zero-point correction 0.441381 Eh
Thermal correction to Energy 0.464113 Eh
Thermal correction to Enthalpy 0.465057 Eh
Thermal correction to Gibbs Free Energy 0.387238 Eh
Sum of electronic and zero-point Energies -852.744976 Eh
Sum of electronic and thermal Energies -852.722244 Eh
Sum of electronic and thermal Enthalpies -852.721300 Eh
Sum of electronic and thermal Free Energies -852.799120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7787 -1.7366 -1.5140 2.4319

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0120 -129.8150 -123.3479 -0.9046 -3.3000 -8.1534

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