GENERAL INFO

Title: 000119273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1002.04110503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5533 4.0304 -0.9642 4.8675

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0202 -149.3147 -138.7632 -22.3447 5.1668 -0.3069

JOB |

Energies

Energy Value Units
SCF Done: -1002.04112048 Eh
Zero-point correction 0.405824 Eh
Thermal correction to Energy 0.431999 Eh
Thermal correction to Enthalpy 0.432943 Eh
Thermal correction to Gibbs Free Energy 0.346898 Eh
Sum of electronic and zero-point Energies -1001.635296 Eh
Sum of electronic and thermal Energies -1001.609122 Eh
Sum of electronic and thermal Enthalpies -1001.608178 Eh
Sum of electronic and thermal Free Energies -1001.694222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5688 -4.0611 0.7762 4.8676

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2627 -149.3813 -138.8154 22.3419 -3.4190 -0.9717

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