GENERAL INFO

Title: 000134865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 O 2
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: -966.131601392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8512 -2.5507 1.5595 3.1085

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.6275 -131.7755 -134.7442 -2.9429 -1.3204 1.6942

JOB |

Energies

Energy Value Units
SCF Done: -966.131598643 Eh
Zero-point correction 0.438054 Eh
Thermal correction to Energy 0.459795 Eh
Thermal correction to Enthalpy 0.460739 Eh
Thermal correction to Gibbs Free Energy 0.388894 Eh
Sum of electronic and zero-point Energies -965.693545 Eh
Sum of electronic and thermal Energies -965.671804 Eh
Sum of electronic and thermal Enthalpies -965.670859 Eh
Sum of electronic and thermal Free Energies -965.742705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8662 2.5466 1.5579 3.1085

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.6766 -131.7330 -134.8136 -3.2498 1.6005 -1.7053

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