GENERAL INFO

Title: 000047694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 3 O 1
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: -1053.29173802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6671 -1.3679 4.5932 4.8388

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9893 -140.5928 -152.4239 5.5915 -7.1189 0.0845

JOB |

Energies

Energy Value Units
SCF Done: -1053.29173154 Eh
Zero-point correction 0.419412 Eh
Thermal correction to Energy 0.441613 Eh
Thermal correction to Enthalpy 0.442557 Eh
Thermal correction to Gibbs Free Energy 0.365083 Eh
Sum of electronic and zero-point Energies -1052.872320 Eh
Sum of electronic and thermal Energies -1052.850119 Eh
Sum of electronic and thermal Enthalpies -1052.849175 Eh
Sum of electronic and thermal Free Energies -1052.926649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6886 -1.5104 -4.5452 4.8388

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1364 -140.8002 -152.7120 -5.4607 -6.0089 -0.7365

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