GENERAL INFO

Title: 000125016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77008
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: -1040.13439097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2317 0.2245 -0.5502 0.6378

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9114 -131.8990 -152.0829 -28.5474 -1.0987 -1.8051

JOB |

Energies

Energy Value Units
SCF Done: -1040.13434195 Eh
Zero-point correction 0.420995 Eh
Thermal correction to Energy 0.443753 Eh
Thermal correction to Enthalpy 0.444698 Eh
Thermal correction to Gibbs Free Energy 0.369702 Eh
Sum of electronic and zero-point Energies -1039.713346 Eh
Sum of electronic and thermal Energies -1039.690588 Eh
Sum of electronic and thermal Enthalpies -1039.689644 Eh
Sum of electronic and thermal Free Energies -1039.764640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2379 0.1536 -0.5723 0.6385

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9484 -132.6833 -151.3483 -28.4757 2.3727 -3.9982

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