GENERAL INFO

Title: 000229676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26O
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: -699.560688814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0147 -1.7361 -0.0280 1.7364

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9116 -106.9077 -102.3277 1.7856 -0.2958 0.4040

JOB |

Energies

Energy Value Units
SCF Done: -699.560457087 Eh
Zero-point correction 0.377932 Eh
Thermal correction to Energy 0.396962 Eh
Thermal correction to Enthalpy 0.397907 Eh
Thermal correction to Gibbs Free Energy 0.332305 Eh
Sum of electronic and zero-point Energies -699.182525 Eh
Sum of electronic and thermal Energies -699.163495 Eh
Sum of electronic and thermal Enthalpies -699.162550 Eh
Sum of electronic and thermal Free Energies -699.228152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0768 -1.7029 -0.3300 1.7362

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1140 -106.7435 -102.3226 1.8025 -0.0155 -0.4310

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