GENERAL INFO

Title: 000283659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178143
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: -962.798844381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7860 -1.1263 -2.7462 4.0709

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0342 -147.3501 -128.6494 20.6664 5.5258 -0.7775

JOB |

Energies

Energy Value Units
SCF Done: -962.798882532 Eh
Zero-point correction 0.386027 Eh
Thermal correction to Energy 0.406869 Eh
Thermal correction to Enthalpy 0.407813 Eh
Thermal correction to Gibbs Free Energy 0.335524 Eh
Sum of electronic and zero-point Energies -962.412855 Eh
Sum of electronic and thermal Energies -962.392014 Eh
Sum of electronic and thermal Enthalpies -962.391070 Eh
Sum of electronic and thermal Free Energies -962.463359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6653 -1.2837 2.7967 4.0710

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4326 -150.1501 -128.8955 -17.0345 5.1735 1.7707

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