GENERAL INFO

Title: 000250783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155540
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: -962.834835736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3074 -0.9061 -1.5954 2.9479

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8277 -136.3365 -137.2974 -9.6834 0.6351 11.7970

JOB |

Energies

Energy Value Units
SCF Done: -962.834814863 Eh
Zero-point correction 0.385206 Eh
Thermal correction to Energy 0.406693 Eh
Thermal correction to Enthalpy 0.407637 Eh
Thermal correction to Gibbs Free Energy 0.333834 Eh
Sum of electronic and zero-point Energies -962.449609 Eh
Sum of electronic and thermal Energies -962.428122 Eh
Sum of electronic and thermal Enthalpies -962.427178 Eh
Sum of electronic and thermal Free Energies -962.500981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3122 -0.9972 -1.5319 2.9475

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7695 -134.5747 -139.0182 -9.6626 1.4158 11.5460

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