GENERAL INFO

Title: 000157627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 2 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: -1149.48626513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7949 1.1933 -0.6550 4.0317

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6941 -143.0365 -158.2029 -5.4044 1.2900 -5.8033

JOB |

Energies

Energy Value Units
SCF Done: -1149.48609014 Eh
Zero-point correction 0.432064 Eh
Thermal correction to Energy 0.456651 Eh
Thermal correction to Enthalpy 0.457595 Eh
Thermal correction to Gibbs Free Energy 0.377588 Eh
Sum of electronic and zero-point Energies -1149.054026 Eh
Sum of electronic and thermal Energies -1149.029440 Eh
Sum of electronic and thermal Enthalpies -1149.028495 Eh
Sum of electronic and thermal Free Energies -1149.108502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8045 -1.2246 0.5282 4.0315

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5242 -142.1303 -159.2959 5.2918 -0.5476 -4.0076

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