GENERAL INFO

Title: 000103546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 O 5
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: -960.901197936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8125 -1.5864 -3.0348 4.4314

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3545 -114.5654 -123.5085 -8.0340 -2.7396 -11.4465

JOB |

Energies

Energy Value Units
SCF Done: -960.901196675 Eh
Zero-point correction 0.367727 Eh
Thermal correction to Energy 0.391300 Eh
Thermal correction to Enthalpy 0.392244 Eh
Thermal correction to Gibbs Free Energy 0.310919 Eh
Sum of electronic and zero-point Energies -960.533470 Eh
Sum of electronic and thermal Energies -960.509897 Eh
Sum of electronic and thermal Enthalpies -960.508953 Eh
Sum of electronic and thermal Free Energies -960.590278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8634 1.6223 2.9674 4.4314

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7920 -115.6383 -123.1357 7.9911 2.2588 -11.9715

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