GENERAL INFO

Title: 000063750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 3 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: -1202.39457327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5878 1.2166 -2.6388 2.9646

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.4194 -142.2898 -152.9847 -15.2380 -1.1033 3.3069

JOB |

Energies

Energy Value Units
SCF Done: -1202.39443587 Eh
Zero-point correction 0.404059 Eh
Thermal correction to Energy 0.427682 Eh
Thermal correction to Enthalpy 0.428627 Eh
Thermal correction to Gibbs Free Energy 0.349022 Eh
Sum of electronic and zero-point Energies -1201.990377 Eh
Sum of electronic and thermal Energies -1201.966753 Eh
Sum of electronic and thermal Enthalpies -1201.965809 Eh
Sum of electronic and thermal Free Energies -1202.045414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0659 -1.3879 -2.6187 2.9645

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.8663 -137.8414 -152.8436 1.2351 1.1790 -3.7519

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