GENERAL INFO

Title: 000013109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10267
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: -966.100919125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9339 -0.3744 -1.0495 4.0886

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.4218 -130.5454 -133.4677 -1.8947 14.0658 -2.0375

JOB |

Energies

Energy Value Units
SCF Done: -966.100943676 Eh
Zero-point correction 0.438647 Eh
Thermal correction to Energy 0.460390 Eh
Thermal correction to Enthalpy 0.461334 Eh
Thermal correction to Gibbs Free Energy 0.389897 Eh
Sum of electronic and zero-point Energies -965.662297 Eh
Sum of electronic and thermal Energies -965.640554 Eh
Sum of electronic and thermal Enthalpies -965.639610 Eh
Sum of electronic and thermal Free Energies -965.711047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9469 -0.4574 -0.9649 4.0888

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2167 -130.7621 -132.8891 -0.5174 13.3305 -2.3467

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