GENERAL INFO

Title: 000019505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 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: -968.541374237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5680 0.1937 2.2845 2.3620

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7822 -136.3277 -141.0870 -1.5295 8.0576 -4.1592

JOB |

Energies

Energy Value Units
SCF Done: -968.541384858 Eh
Zero-point correction 0.481788 Eh
Thermal correction to Energy 0.505845 Eh
Thermal correction to Enthalpy 0.506789 Eh
Thermal correction to Gibbs Free Energy 0.429688 Eh
Sum of electronic and zero-point Energies -968.059597 Eh
Sum of electronic and thermal Energies -968.035540 Eh
Sum of electronic and thermal Enthalpies -968.034595 Eh
Sum of electronic and thermal Free Energies -968.111697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5558 -0.0815 -2.2949 2.3626

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5569 -135.5321 -142.0858 2.6430 7.8121 3.3604

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