GENERAL INFO

Title: 000183640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113228
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: -1041.33249554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5071 0.7731 0.2781 0.9655

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2280 -131.1866 -156.3476 -2.9916 -1.4368 5.9343

JOB |

Energies

Energy Value Units
SCF Done: -1041.33251891 Eh
Zero-point correction 0.438283 Eh
Thermal correction to Energy 0.464765 Eh
Thermal correction to Enthalpy 0.465709 Eh
Thermal correction to Gibbs Free Energy 0.380130 Eh
Sum of electronic and zero-point Energies -1040.894236 Eh
Sum of electronic and thermal Energies -1040.867754 Eh
Sum of electronic and thermal Enthalpies -1040.866810 Eh
Sum of electronic and thermal Free Energies -1040.952389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5439 -0.7464 -0.2813 0.9654

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9679 -131.8098 -156.1530 2.8615 1.0708 6.2967

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