GENERAL INFO

Title: 000101541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 36 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: -970.966259981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4724 -2.4943 0.4759 2.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3334 -147.4838 -145.1640 -2.5943 -9.8257 -1.4133

JOB |

Energies

Energy Value Units
SCF Done: -970.966349255 Eh
Zero-point correction 0.531536 Eh
Thermal correction to Energy 0.554556 Eh
Thermal correction to Enthalpy 0.555500 Eh
Thermal correction to Gibbs Free Energy 0.482332 Eh
Sum of electronic and zero-point Energies -970.434814 Eh
Sum of electronic and thermal Energies -970.411793 Eh
Sum of electronic and thermal Enthalpies -970.410849 Eh
Sum of electronic and thermal Free Energies -970.484018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4884 2.4728 -0.5637 2.5828

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2691 -147.5423 -145.0713 2.9892 9.7058 -1.3835

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