GENERAL INFO

Title: 000167851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 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: -1147.09897617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9861 -2.3402 -1.3392 3.3488

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3392 -172.2520 -147.7578 0.2548 0.6037 -3.9044

JOB |

Energies

Energy Value Units
SCF Done: -1147.09902893 Eh
Zero-point correction 0.393383 Eh
Thermal correction to Energy 0.412559 Eh
Thermal correction to Enthalpy 0.413503 Eh
Thermal correction to Gibbs Free Energy 0.348319 Eh
Sum of electronic and zero-point Energies -1146.705646 Eh
Sum of electronic and thermal Energies -1146.686470 Eh
Sum of electronic and thermal Enthalpies -1146.685526 Eh
Sum of electronic and thermal Free Energies -1146.750710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9294 -2.3456 -1.4100 3.3485

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5171 -172.0635 -147.9228 0.8704 0.8155 -4.3765

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