GENERAL INFO

Title: 000110065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 32 O 1
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: -779.222462916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8037 -3.3425 -0.0990 3.4392

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5919 -146.0929 -116.2837 -0.0711 1.3252 2.1693

JOB |

Energies

Energy Value Units
SCF Done: -779.222417359 Eh
Zero-point correction 0.453128 Eh
Thermal correction to Energy 0.478376 Eh
Thermal correction to Enthalpy 0.479320 Eh
Thermal correction to Gibbs Free Energy 0.393245 Eh
Sum of electronic and zero-point Energies -778.769289 Eh
Sum of electronic and thermal Energies -778.744042 Eh
Sum of electronic and thermal Enthalpies -778.743097 Eh
Sum of electronic and thermal Free Energies -778.829173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1562 -2.6758 -0.1304 3.4389

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5420 -139.6612 -116.8329 -12.1504 -0.7990 -4.5808

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