GENERAL INFO

Title: 000180385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109546
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: -966.166040142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0744 0.1382 -0.2215 0.2714

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9442 -145.5105 -132.2344 -2.2693 -2.5363 1.4404

JOB |

Energies

Energy Value Units
SCF Done: -966.166014894 Eh
Zero-point correction 0.435775 Eh
Thermal correction to Energy 0.460241 Eh
Thermal correction to Enthalpy 0.461186 Eh
Thermal correction to Gibbs Free Energy 0.377381 Eh
Sum of electronic and zero-point Energies -965.730240 Eh
Sum of electronic and thermal Energies -965.705773 Eh
Sum of electronic and thermal Enthalpies -965.704829 Eh
Sum of electronic and thermal Free Energies -965.788634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0833 -0.2170 0.1403 0.2715

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1892 -132.0069 -145.5449 3.0219 2.2703 1.4885

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