GENERAL INFO

Title: 000118282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 1 O 3
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: -1095.39843611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9756 -0.3601 -1.7335 3.4625

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7349 -160.3457 -144.7292 -3.2684 -12.6448 -11.0253

JOB |

Energies

Energy Value Units
SCF Done: -1095.39840648 Eh
Zero-point correction 0.434254 Eh
Thermal correction to Energy 0.460054 Eh
Thermal correction to Enthalpy 0.460999 Eh
Thermal correction to Gibbs Free Energy 0.372855 Eh
Sum of electronic and zero-point Energies -1094.964153 Eh
Sum of electronic and thermal Energies -1094.938352 Eh
Sum of electronic and thermal Enthalpies -1094.937408 Eh
Sum of electronic and thermal Free Energies -1095.025551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9223 0.1340 -1.8515 3.4620

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1708 -160.3238 -145.2938 -3.6074 14.0268 9.4233

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