GENERAL INFO

Title: 000065183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 O 1
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: -856.474710117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2692 2.2080 0.6270 2.6228

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6182 -126.7414 -128.5198 14.9627 -3.2372 -0.8280

JOB |

Energies

Energy Value Units
SCF Done: -856.474641784 Eh
Zero-point correction 0.485299 Eh
Thermal correction to Energy 0.513172 Eh
Thermal correction to Enthalpy 0.514117 Eh
Thermal correction to Gibbs Free Energy 0.418790 Eh
Sum of electronic and zero-point Energies -855.989343 Eh
Sum of electronic and thermal Energies -855.961469 Eh
Sum of electronic and thermal Enthalpies -855.960525 Eh
Sum of electronic and thermal Free Energies -856.055852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2406 2.2696 0.4361 2.6230

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5380 -127.6175 -128.7695 14.8375 -4.4409 -0.3410

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