GENERAL INFO

Title: 000092284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 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: -893.341778172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4892 -1.0815 -1.2221 1.7037

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7749 -130.1533 -142.2528 -9.1387 -7.4354 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -893.341782703 Eh
Zero-point correction 0.470698 Eh
Thermal correction to Energy 0.496994 Eh
Thermal correction to Enthalpy 0.497938 Eh
Thermal correction to Gibbs Free Energy 0.412292 Eh
Sum of electronic and zero-point Energies -892.871085 Eh
Sum of electronic and thermal Energies -892.844789 Eh
Sum of electronic and thermal Enthalpies -892.843845 Eh
Sum of electronic and thermal Free Energies -892.929490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4872 1.0877 -1.2175 1.7038

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8752 -130.0970 -142.2097 -9.1712 7.3082 0.0080

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