GENERAL INFO

Title: 000156286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95670
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: -1040.13028124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5047 -1.7014 -1.1575 6.8224

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.7163 -132.4656 -142.0423 6.8888 -7.4872 4.0172

JOB |

Energies

Energy Value Units
SCF Done: -1040.13027701 Eh
Zero-point correction 0.419946 Eh
Thermal correction to Energy 0.443056 Eh
Thermal correction to Enthalpy 0.444000 Eh
Thermal correction to Gibbs Free Energy 0.368564 Eh
Sum of electronic and zero-point Energies -1039.710332 Eh
Sum of electronic and thermal Energies -1039.687221 Eh
Sum of electronic and thermal Enthalpies -1039.686277 Eh
Sum of electronic and thermal Free Energies -1039.761713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5353 1.6901 -0.9897 6.8224

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.4690 -132.3756 -142.5082 6.7310 8.6171 -3.9811

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