GENERAL INFO

Title: 000089812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 O 4
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: -925.030730091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0644 -0.4978 -2.7663 2.8114

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5198 -113.6169 -127.4508 -1.6524 1.1740 -2.0975

JOB |

Energies

Energy Value Units
SCF Done: -925.030732237 Eh
Zero-point correction 0.398899 Eh
Thermal correction to Energy 0.419060 Eh
Thermal correction to Enthalpy 0.420005 Eh
Thermal correction to Gibbs Free Energy 0.347489 Eh
Sum of electronic and zero-point Energies -924.631834 Eh
Sum of electronic and thermal Energies -924.611672 Eh
Sum of electronic and thermal Enthalpies -924.610728 Eh
Sum of electronic and thermal Free Energies -924.683243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0774 -0.5389 2.7582 2.8114

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4523 -113.7672 -127.3437 1.7615 1.1535 2.3524

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