GENERAL INFO

Title: 000118777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93023
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: -777.089945735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4664 -1.6726 0.3730 2.2554

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1604 -117.9667 -110.2138 -15.8831 4.6866 1.4012

JOB |

Energies

Energy Value Units
SCF Done: -777.089903921 Eh
Zero-point correction 0.425698 Eh
Thermal correction to Energy 0.449064 Eh
Thermal correction to Enthalpy 0.450008 Eh
Thermal correction to Gibbs Free Energy 0.366094 Eh
Sum of electronic and zero-point Energies -776.664206 Eh
Sum of electronic and thermal Energies -776.640840 Eh
Sum of electronic and thermal Enthalpies -776.639895 Eh
Sum of electronic and thermal Free Energies -776.723810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4634 1.6871 0.3149 2.2554

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0913 -118.1720 -110.1263 -16.0767 -4.1291 -1.1406

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