GENERAL INFO

Title: 000105559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 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: -1091.87161927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8032 2.2762 1.5602 3.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7734 -151.9615 -142.2588 -9.5022 -3.4748 -4.0047

JOB |

Energies

Energy Value Units
SCF Done: -1091.87163820 Eh
Zero-point correction 0.368146 Eh
Thermal correction to Energy 0.391793 Eh
Thermal correction to Enthalpy 0.392737 Eh
Thermal correction to Gibbs Free Energy 0.312335 Eh
Sum of electronic and zero-point Energies -1091.503492 Eh
Sum of electronic and thermal Energies -1091.479846 Eh
Sum of electronic and thermal Enthalpies -1091.478901 Eh
Sum of electronic and thermal Free Energies -1091.559303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7813 2.6332 0.8989 3.9341

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5199 -153.5799 -140.8353 -9.6167 -2.4741 -1.1038

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