GENERAL INFO

Title: 000158139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: -967.352490392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2814 -1.5794 0.3875 1.6504

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0054 -141.1161 -131.3809 -1.7204 -2.2566 0.4515

JOB |

Energies

Energy Value Units
SCF Done: -967.352506609 Eh
Zero-point correction 0.454554 Eh
Thermal correction to Energy 0.481021 Eh
Thermal correction to Enthalpy 0.481966 Eh
Thermal correction to Gibbs Free Energy 0.392928 Eh
Sum of electronic and zero-point Energies -966.897953 Eh
Sum of electronic and thermal Energies -966.871485 Eh
Sum of electronic and thermal Enthalpies -966.870541 Eh
Sum of electronic and thermal Free Energies -966.959578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3764 1.1916 -1.0773 1.6499

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1934 -135.0064 -138.6934 -0.1992 2.1857 4.5667

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