GENERAL INFO

Title: 000003453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1957
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: -853.158005417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6753 -1.1365 -1.0186 1.6688

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3389 -121.9880 -123.0059 1.2897 3.1428 -2.3678

JOB |

Energies

Energy Value Units
SCF Done: -853.158014206 Eh
Zero-point correction 0.436247 Eh
Thermal correction to Energy 0.461381 Eh
Thermal correction to Enthalpy 0.462326 Eh
Thermal correction to Gibbs Free Energy 0.375532 Eh
Sum of electronic and zero-point Energies -852.721767 Eh
Sum of electronic and thermal Energies -852.696633 Eh
Sum of electronic and thermal Enthalpies -852.695689 Eh
Sum of electronic and thermal Free Energies -852.782482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7059 -1.1214 -1.0145 1.6689

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6443 -121.9943 -122.9216 1.4462 3.2926 -2.3245

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