GENERAL INFO

Title: 000224005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H32O2
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: -968.572311324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1268 -0.4745 0.6246 5.1865

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9847 -138.3634 -141.2848 -8.0318 -18.4642 -2.3488

JOB |

Energies

Energy Value Units
SCF Done: -968.572256563 Eh
Zero-point correction 0.484342 Eh
Thermal correction to Energy 0.507059 Eh
Thermal correction to Enthalpy 0.508003 Eh
Thermal correction to Gibbs Free Energy 0.435171 Eh
Sum of electronic and zero-point Energies -968.087914 Eh
Sum of electronic and thermal Energies -968.065197 Eh
Sum of electronic and thermal Enthalpies -968.064253 Eh
Sum of electronic and thermal Free Energies -968.137085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1305 0.4234 0.6307 5.1864

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4887 -138.4259 -141.5132 -8.1911 18.7839 2.5655

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