GENERAL INFO

Title: 000101228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 O 3
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: -962.798428710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7464 -2.8740 -0.3970 3.9950

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3257 -123.9274 -127.4604 -5.6843 0.7503 -1.3372

JOB |

Energies

Energy Value Units
SCF Done: -962.798462859 Eh
Zero-point correction 0.382830 Eh
Thermal correction to Energy 0.405368 Eh
Thermal correction to Enthalpy 0.406313 Eh
Thermal correction to Gibbs Free Energy 0.330104 Eh
Sum of electronic and zero-point Energies -962.415633 Eh
Sum of electronic and thermal Energies -962.393094 Eh
Sum of electronic and thermal Enthalpies -962.392150 Eh
Sum of electronic and thermal Free Energies -962.468358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9981 -2.5517 0.6785 3.9950

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4804 -124.9936 -127.7759 4.3804 0.6475 1.1165

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