GENERAL INFO

Title: 000251249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H30O2
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: -777.120406994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5954 -1.3983 0.7812 1.7088

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6487 -116.9652 -113.2736 -3.7982 1.9133 3.2188

JOB |

Energies

Energy Value Units
SCF Done: -777.120410627 Eh
Zero-point correction 0.430704 Eh
Thermal correction to Energy 0.452297 Eh
Thermal correction to Enthalpy 0.453242 Eh
Thermal correction to Gibbs Free Energy 0.375893 Eh
Sum of electronic and zero-point Energies -776.689706 Eh
Sum of electronic and thermal Energies -776.668113 Eh
Sum of electronic and thermal Enthalpies -776.667169 Eh
Sum of electronic and thermal Free Energies -776.744517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6022 -1.5908 -0.1598 1.7085

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7057 -118.9103 -111.5469 4.0358 0.0158 -1.0890

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