GENERAL INFO

Title: 000064083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40222
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: -1202.39465147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7958 0.3896 2.7057 2.8471

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7467 -147.5177 -155.5268 2.0910 -4.0064 -3.1162

JOB |

Energies

Energy Value Units
SCF Done: -1202.39467805 Eh
Zero-point correction 0.405214 Eh
Thermal correction to Energy 0.428613 Eh
Thermal correction to Enthalpy 0.429557 Eh
Thermal correction to Gibbs Free Energy 0.350025 Eh
Sum of electronic and zero-point Energies -1201.989464 Eh
Sum of electronic and thermal Energies -1201.966065 Eh
Sum of electronic and thermal Enthalpies -1201.965121 Eh
Sum of electronic and thermal Free Energies -1202.044653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8523 0.0155 2.7166 2.8472

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5725 -149.8413 -155.8323 -9.4641 -2.1939 -3.7440

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