GENERAL INFO

Title: 000113450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 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: -850.762518522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0174 0.7012 -0.4611 2.1850

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1132 -113.8007 -124.8282 1.7115 -4.4361 -0.0347

JOB |

Energies

Energy Value Units
SCF Done: -850.762506334 Eh
Zero-point correction 0.392534 Eh
Thermal correction to Energy 0.415769 Eh
Thermal correction to Enthalpy 0.416714 Eh
Thermal correction to Gibbs Free Energy 0.334104 Eh
Sum of electronic and zero-point Energies -850.369973 Eh
Sum of electronic and thermal Energies -850.346737 Eh
Sum of electronic and thermal Enthalpies -850.345793 Eh
Sum of electronic and thermal Free Energies -850.428403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9669 0.8518 0.4255 2.1852

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0521 -113.5526 -124.9213 -1.9875 -4.1378 0.0995

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