GENERAL INFO

Title: 000241544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24O3
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: -962.808051378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9353 -1.1340 -4.3336 4.8797

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0542 -122.6704 -132.3198 14.0588 -3.9587 -1.1930

JOB |

Energies

Energy Value Units
SCF Done: -962.808050623 Eh
Zero-point correction 0.386691 Eh
Thermal correction to Energy 0.406789 Eh
Thermal correction to Enthalpy 0.407733 Eh
Thermal correction to Gibbs Free Energy 0.340270 Eh
Sum of electronic and zero-point Energies -962.421360 Eh
Sum of electronic and thermal Energies -962.401262 Eh
Sum of electronic and thermal Enthalpies -962.400318 Eh
Sum of electronic and thermal Free Energies -962.467781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0056 1.1309 4.3023 4.8797

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4120 -122.8679 -132.3097 -14.2696 3.7728 -1.4335

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