GENERAL INFO

Title: 000272819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26O2
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: -774.696695560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2351 2.0854 -0.5776 2.1767

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5521 -109.5448 -108.1078 2.6222 -6.5508 1.9516

JOB |

Energies

Energy Value Units
SCF Done: -774.696763636 Eh
Zero-point correction 0.387907 Eh
Thermal correction to Energy 0.406510 Eh
Thermal correction to Enthalpy 0.407455 Eh
Thermal correction to Gibbs Free Energy 0.341930 Eh
Sum of electronic and zero-point Energies -774.308857 Eh
Sum of electronic and thermal Energies -774.290253 Eh
Sum of electronic and thermal Enthalpies -774.289309 Eh
Sum of electronic and thermal Free Energies -774.354834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2075 2.0839 0.5921 2.1763

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0710 -109.3200 -108.7138 -1.0689 -8.8126 -1.8184

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