GENERAL INFO

Title: 000243354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147799
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: -968.567808215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2180 -0.0572 -2.1621 3.8773

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5939 -131.8572 -144.7473 -8.9248 18.3488 1.8069

JOB |

Energies

Energy Value Units
SCF Done: -968.567829495 Eh
Zero-point correction 0.484617 Eh
Thermal correction to Energy 0.507046 Eh
Thermal correction to Enthalpy 0.507991 Eh
Thermal correction to Gibbs Free Energy 0.436110 Eh
Sum of electronic and zero-point Energies -968.083213 Eh
Sum of electronic and thermal Energies -968.060783 Eh
Sum of electronic and thermal Enthalpies -968.059839 Eh
Sum of electronic and thermal Free Energies -968.131719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2182 0.0442 2.1618 3.8772

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8233 -132.2965 -144.6798 10.2329 18.3320 -2.3954

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