GENERAL INFO

Title: 000191039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -1041.24437172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9364 -1.3371 -0.9517 6.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2870 -138.9105 -139.5346 -11.4688 1.2152 2.1020

JOB |

Energies

Energy Value Units
SCF Done: -1041.24440345 Eh
Zero-point correction 0.442358 Eh
Thermal correction to Energy 0.465241 Eh
Thermal correction to Enthalpy 0.466185 Eh
Thermal correction to Gibbs Free Energy 0.392014 Eh
Sum of electronic and zero-point Energies -1040.802046 Eh
Sum of electronic and thermal Energies -1040.779162 Eh
Sum of electronic and thermal Enthalpies -1040.778218 Eh
Sum of electronic and thermal Free Energies -1040.852389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9051 -1.3732 1.0831 6.1586

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1411 -138.7548 -139.3863 10.8353 1.3604 -2.2263

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