GENERAL INFO

Title: 000101994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82378
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: -966.170465610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4466 -0.6959 0.6180 3.5700

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.8413 -129.2307 -137.9944 -3.4942 19.4780 -0.0094

JOB |

Energies

Energy Value Units
SCF Done: -966.170438545 Eh
Zero-point correction 0.439091 Eh
Thermal correction to Energy 0.460812 Eh
Thermal correction to Enthalpy 0.461756 Eh
Thermal correction to Gibbs Free Energy 0.389937 Eh
Sum of electronic and zero-point Energies -965.731348 Eh
Sum of electronic and thermal Energies -965.709627 Eh
Sum of electronic and thermal Enthalpies -965.708683 Eh
Sum of electronic and thermal Free Energies -965.780502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4448 -0.7268 -0.5923 3.5701

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.3311 -129.2752 -138.1032 3.2530 19.6148 -0.1004

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