GENERAL INFO

Title: 000193803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 O 3
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: -1006.85782571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2114 -0.1745 -1.1855 3.4276

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2416 -150.9022 -142.4194 9.1287 6.1867 5.6265

JOB |

Energies

Energy Value Units
SCF Done: -1006.85773286 Eh
Zero-point correction 0.498328 Eh
Thermal correction to Energy 0.525482 Eh
Thermal correction to Enthalpy 0.526426 Eh
Thermal correction to Gibbs Free Energy 0.433980 Eh
Sum of electronic and zero-point Energies -1006.359405 Eh
Sum of electronic and thermal Energies -1006.332251 Eh
Sum of electronic and thermal Enthalpies -1006.331306 Eh
Sum of electronic and thermal Free Energies -1006.423753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2116 0.0365 -1.1966 3.4275

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1415 -150.0818 -142.4865 10.0064 -5.9512 -5.7265

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