GENERAL INFO

Title: 000142903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -889.845105904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6115 -0.3654 2.4476 2.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1257 -124.0980 -129.0814 -2.4191 3.3049 -0.3564

JOB |

Energies

Energy Value Units
SCF Done: -889.845085463 Eh
Zero-point correction 0.410002 Eh
Thermal correction to Energy 0.431613 Eh
Thermal correction to Enthalpy 0.432557 Eh
Thermal correction to Gibbs Free Energy 0.355316 Eh
Sum of electronic and zero-point Energies -889.435084 Eh
Sum of electronic and thermal Energies -889.413473 Eh
Sum of electronic and thermal Enthalpies -889.412528 Eh
Sum of electronic and thermal Free Energies -889.489769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6299 -0.2911 -2.4451 2.9530

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9708 -124.4569 -129.1080 2.7359 3.8868 -0.0111

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