GENERAL INFO

Title: 000101964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82393
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: -966.166297459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5223 3.3529 1.4131 5.8043

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7702 -136.9209 -137.9353 -15.7408 15.1748 -0.3701

JOB |

Energies

Energy Value Units
SCF Done: -966.166295309 Eh
Zero-point correction 0.438828 Eh
Thermal correction to Energy 0.460684 Eh
Thermal correction to Enthalpy 0.461629 Eh
Thermal correction to Gibbs Free Energy 0.389250 Eh
Sum of electronic and zero-point Energies -965.727467 Eh
Sum of electronic and thermal Energies -965.705611 Eh
Sum of electronic and thermal Enthalpies -965.704667 Eh
Sum of electronic and thermal Free Energies -965.777046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4868 3.3642 1.4970 5.8043

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0186 -136.7120 -138.7288 -15.7498 16.3549 0.0521

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