GENERAL INFO

Title: 000110976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 O 2
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: -777.112700079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9595 -5.0367 0.8509 5.1974

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0922 -124.5659 -111.7563 -25.7451 3.4905 0.8526

JOB |

Energies

Energy Value Units
SCF Done: -777.112664975 Eh
Zero-point correction 0.429789 Eh
Thermal correction to Energy 0.450979 Eh
Thermal correction to Enthalpy 0.451924 Eh
Thermal correction to Gibbs Free Energy 0.376365 Eh
Sum of electronic and zero-point Energies -776.682876 Eh
Sum of electronic and thermal Energies -776.661686 Eh
Sum of electronic and thermal Enthalpies -776.660741 Eh
Sum of electronic and thermal Free Energies -776.736300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9832 -5.0817 0.4698 5.1973

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5183 -125.0892 -111.6742 -26.6452 1.6570 -0.2824

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