GENERAL INFO

Title: 000195271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 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: -1120.01825512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7678 0.5009 -0.6495 1.9488

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7518 -154.1269 -158.0258 11.6016 3.9935 -6.4821

JOB |

Energies

Energy Value Units
SCF Done: -1120.01814527 Eh
Zero-point correction 0.506051 Eh
Thermal correction to Energy 0.535339 Eh
Thermal correction to Enthalpy 0.536283 Eh
Thermal correction to Gibbs Free Energy 0.441415 Eh
Sum of electronic and zero-point Energies -1119.512094 Eh
Sum of electronic and thermal Energies -1119.482807 Eh
Sum of electronic and thermal Enthalpies -1119.481863 Eh
Sum of electronic and thermal Free Energies -1119.576730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7479 -0.4815 -0.7148 1.9488

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3585 -156.2428 -156.4515 10.8673 -2.9183 6.8321

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