GENERAL INFO

Title: 000111193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 O 2
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: -887.679917208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8989 -1.7864 -0.6930 2.1164

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5244 -125.3849 -130.1484 1.5927 0.9590 -0.0366

JOB |

Energies

Energy Value Units
SCF Done: -887.679809047 Eh
Zero-point correction 0.381396 Eh
Thermal correction to Energy 0.401583 Eh
Thermal correction to Enthalpy 0.402527 Eh
Thermal correction to Gibbs Free Energy 0.331697 Eh
Sum of electronic and zero-point Energies -887.298414 Eh
Sum of electronic and thermal Energies -887.278226 Eh
Sum of electronic and thermal Enthalpies -887.277282 Eh
Sum of electronic and thermal Free Energies -887.348112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8948 1.9056 -0.2080 2.1154

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1658 -125.7949 -129.7917 2.2216 -0.7815 1.2060

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