GENERAL INFO

Title: 000100630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81436
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: -1040.10693370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3672 5.5168 0.9254 8.4754

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7844 -145.7711 -142.1886 -18.5307 10.9417 -1.5896

JOB |

Energies

Energy Value Units
SCF Done: -1040.10686263 Eh
Zero-point correction 0.420399 Eh
Thermal correction to Energy 0.442465 Eh
Thermal correction to Enthalpy 0.443409 Eh
Thermal correction to Gibbs Free Energy 0.371256 Eh
Sum of electronic and zero-point Energies -1039.686464 Eh
Sum of electronic and thermal Energies -1039.664398 Eh
Sum of electronic and thermal Enthalpies -1039.663454 Eh
Sum of electronic and thermal Free Energies -1039.735607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3707 5.4982 1.0074 8.4753

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2361 -145.2765 -142.8085 -18.7782 12.2011 -0.6928

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