GENERAL INFO

Title: 000222846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24O2
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: -887.665544880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3576 -0.8385 1.0445 1.3864

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8871 -121.2926 -126.4628 -19.1540 -5.9772 -2.7234

JOB |

Energies

Energy Value Units
SCF Done: -887.665551187 Eh
Zero-point correction 0.384036 Eh
Thermal correction to Energy 0.403014 Eh
Thermal correction to Enthalpy 0.403958 Eh
Thermal correction to Gibbs Free Energy 0.338613 Eh
Sum of electronic and zero-point Energies -887.281515 Eh
Sum of electronic and thermal Energies -887.262537 Eh
Sum of electronic and thermal Enthalpies -887.261593 Eh
Sum of electronic and thermal Free Energies -887.326938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3589 0.8357 1.0464 1.3864

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3396 -121.7635 -126.5799 -19.3085 5.8824 2.8400

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