GENERAL INFO

Title: 000223997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131375
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: -962.823750297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8643 -4.1748 -1.9774 6.0227

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8085 -133.3158 -129.3513 14.0848 -2.4057 1.2017

JOB |

Energies

Energy Value Units
SCF Done: -962.823777912 Eh
Zero-point correction 0.387414 Eh
Thermal correction to Energy 0.407386 Eh
Thermal correction to Enthalpy 0.408330 Eh
Thermal correction to Gibbs Free Energy 0.340539 Eh
Sum of electronic and zero-point Energies -962.436364 Eh
Sum of electronic and thermal Energies -962.416392 Eh
Sum of electronic and thermal Enthalpies -962.415447 Eh
Sum of electronic and thermal Free Energies -962.483239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9152 4.1178 1.9969 6.0227

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5723 -133.6838 -129.5026 -14.6578 2.7662 1.1685

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