GENERAL INFO

Title: 000209339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 1 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: -1020.22721687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3200 2.0760 -0.5875 2.1811

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5518 -144.4890 -140.9480 -14.4234 -7.1100 -0.5156

JOB |

Energies

Energy Value Units
SCF Done: -1020.22709368 Eh
Zero-point correction 0.432992 Eh
Thermal correction to Energy 0.454998 Eh
Thermal correction to Enthalpy 0.455943 Eh
Thermal correction to Gibbs Free Energy 0.377348 Eh
Sum of electronic and zero-point Energies -1019.794102 Eh
Sum of electronic and thermal Energies -1019.772095 Eh
Sum of electronic and thermal Enthalpies -1019.771151 Eh
Sum of electronic and thermal Free Energies -1019.849745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3216 2.1334 -0.3200 2.1811

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4319 -144.3631 -141.3434 -12.8582 -9.0267 -1.1224

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