GENERAL INFO

Title: 000001967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/571
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: -1039.99515492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3975 1.4657 1.9632 2.8205

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4194 -150.7022 -139.9631 -13.6943 -1.9830 -7.3363

JOB |

Energies

Energy Value Units
SCF Done: -1039.99511263 Eh
Zero-point correction 0.412927 Eh
Thermal correction to Energy 0.439993 Eh
Thermal correction to Enthalpy 0.440937 Eh
Thermal correction to Gibbs Free Energy 0.353715 Eh
Sum of electronic and zero-point Energies -1039.582186 Eh
Sum of electronic and thermal Energies -1039.555120 Eh
Sum of electronic and thermal Enthalpies -1039.554176 Eh
Sum of electronic and thermal Free Energies -1039.641398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6353 -1.3902 2.3701 2.8202

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1837 -152.7869 -142.9459 -6.8918 -0.5579 10.9911

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