GENERAL INFO

Title: 000086267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1041.53631782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4710 2.5018 -1.5975 3.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9036 -132.0550 -142.9237 13.9597 -15.4884 5.5425

JOB |

Energies

Energy Value Units
SCF Done: -1041.53619344 Eh
Zero-point correction 0.452800 Eh
Thermal correction to Energy 0.478868 Eh
Thermal correction to Enthalpy 0.479812 Eh
Thermal correction to Gibbs Free Energy 0.387931 Eh
Sum of electronic and zero-point Energies -1041.083394 Eh
Sum of electronic and thermal Energies -1041.057326 Eh
Sum of electronic and thermal Enthalpies -1041.056382 Eh
Sum of electronic and thermal Free Energies -1041.148262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4890 2.9655 -0.0376 3.0058

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7898 -140.1743 -134.7332 20.1625 -5.9479 6.8997

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