GENERAL INFO

Title: 000064671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 O 2
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: -969.784712725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8613 2.0205 0.0764 2.1978

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7358 -145.1607 -143.7744 17.1104 0.5213 0.1579

JOB |

Energies

Energy Value Units
SCF Done: -969.784704426 Eh
Zero-point correction 0.502718 Eh
Thermal correction to Energy 0.529821 Eh
Thermal correction to Enthalpy 0.530765 Eh
Thermal correction to Gibbs Free Energy 0.439223 Eh
Sum of electronic and zero-point Energies -969.281986 Eh
Sum of electronic and thermal Energies -969.254884 Eh
Sum of electronic and thermal Enthalpies -969.253940 Eh
Sum of electronic and thermal Free Energies -969.345481 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8652 2.0203 0.0199 2.1978

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5689 -145.0636 -143.7852 18.0266 0.0147 0.1204

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