GENERAL INFO

Title: 000198049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -1040.05026792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0974 -4.2656 2.0436 5.6538

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0950 -142.1508 -144.5388 8.7039 1.8361 2.8202

JOB |

Energies

Energy Value Units
SCF Done: -1040.05021540 Eh
Zero-point correction 0.419093 Eh
Thermal correction to Energy 0.441994 Eh
Thermal correction to Enthalpy 0.442938 Eh
Thermal correction to Gibbs Free Energy 0.368786 Eh
Sum of electronic and zero-point Energies -1039.631123 Eh
Sum of electronic and thermal Energies -1039.608221 Eh
Sum of electronic and thermal Enthalpies -1039.607277 Eh
Sum of electronic and thermal Free Energies -1039.681430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0582 4.5296 1.4490 5.6542

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7600 -142.1243 -143.8340 8.5612 -3.3086 -3.5312

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