GENERAL INFO

Title: 000254881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H32O
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: -893.432733366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0485 -0.2640 2.1475 3.7383

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6355 -131.9081 -137.7171 -2.2460 12.1412 0.5841

JOB |

Energies

Energy Value Units
SCF Done: -893.432728215 Eh
Zero-point correction 0.479741 Eh
Thermal correction to Energy 0.501641 Eh
Thermal correction to Enthalpy 0.502585 Eh
Thermal correction to Gibbs Free Energy 0.430940 Eh
Sum of electronic and zero-point Energies -892.952988 Eh
Sum of electronic and thermal Energies -892.931088 Eh
Sum of electronic and thermal Enthalpies -892.930143 Eh
Sum of electronic and thermal Free Energies -893.001788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0455 -0.2314 2.1555 3.7383

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6947 -131.9187 -137.7576 -2.2044 12.2372 0.5790

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