GENERAL INFO

Title: 000118776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108535
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: -777.089546582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5479 1.3104 -0.9108 2.2232

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1465 -116.1184 -111.9100 -12.9308 10.2077 2.5861

JOB |

Energies

Energy Value Units
SCF Done: -777.089496735 Eh
Zero-point correction 0.426244 Eh
Thermal correction to Energy 0.449373 Eh
Thermal correction to Enthalpy 0.450317 Eh
Thermal correction to Gibbs Free Energy 0.367335 Eh
Sum of electronic and zero-point Energies -776.663252 Eh
Sum of electronic and thermal Energies -776.640124 Eh
Sum of electronic and thermal Enthalpies -776.639180 Eh
Sum of electronic and thermal Free Energies -776.722162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5551 1.3676 0.8077 2.2228

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2903 -116.3629 -111.6040 13.6477 9.2233 -2.2221

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