GENERAL INFO

Title: 000172905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 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: -700.747573950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7992 -1.2682 1.1329 1.8789

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1819 -103.8344 -107.4562 -3.7377 4.1442 0.8571

JOB |

Energies

Energy Value Units
SCF Done: -700.747471862 Eh
Zero-point correction 0.403197 Eh
Thermal correction to Energy 0.422403 Eh
Thermal correction to Enthalpy 0.423347 Eh
Thermal correction to Gibbs Free Energy 0.355250 Eh
Sum of electronic and zero-point Energies -700.344275 Eh
Sum of electronic and thermal Energies -700.325069 Eh
Sum of electronic and thermal Enthalpies -700.324124 Eh
Sum of electronic and thermal Free Energies -700.392221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8129 -1.0368 -1.3388 1.8784

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2111 -103.5621 -107.6901 2.8083 4.7096 -0.1231

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