GENERAL INFO

Title: 000118724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -817.309064104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2165 0.3965 -0.3772 2.2831

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1413 -121.6329 -129.1699 4.6305 -1.1406 1.5669

JOB |

Energies

Energy Value Units
SCF Done: -817.309072912 Eh
Zero-point correction 0.460769 Eh
Thermal correction to Energy 0.485084 Eh
Thermal correction to Enthalpy 0.486028 Eh
Thermal correction to Gibbs Free Energy 0.408529 Eh
Sum of electronic and zero-point Energies -816.848304 Eh
Sum of electronic and thermal Energies -816.823989 Eh
Sum of electronic and thermal Enthalpies -816.823045 Eh
Sum of electronic and thermal Free Energies -816.900544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2164 -0.4122 -0.3598 2.2829

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0375 -121.6435 -129.1753 4.5246 1.0366 -1.6633

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