GENERAL INFO

Title: 000012979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 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: -927.342924792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0781 -0.0523 0.7387 0.7447

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8685 -128.3014 -125.9667 4.0450 -0.6610 0.1876

JOB |

Energies

Energy Value Units
SCF Done: -927.342891298 Eh
Zero-point correction 0.433432 Eh
Thermal correction to Energy 0.458527 Eh
Thermal correction to Enthalpy 0.459471 Eh
Thermal correction to Gibbs Free Energy 0.373669 Eh
Sum of electronic and zero-point Energies -926.909459 Eh
Sum of electronic and thermal Energies -926.884364 Eh
Sum of electronic and thermal Enthalpies -926.883420 Eh
Sum of electronic and thermal Free Energies -926.969222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0769 0.5538 -0.4919 0.7447

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8315 -126.7063 -127.6142 -1.8806 -3.4882 -1.0917

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