GENERAL INFO

Title: 000184635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 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: -1203.65588418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9656 5.4194 0.5445 5.7905

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7146 -151.7398 -167.1647 10.5062 0.5419 -8.0625

JOB |

Energies

Energy Value Units
SCF Done: -1203.65594844 Eh
Zero-point correction 0.427578 Eh
Thermal correction to Energy 0.450925 Eh
Thermal correction to Enthalpy 0.451869 Eh
Thermal correction to Gibbs Free Energy 0.375767 Eh
Sum of electronic and zero-point Energies -1203.228371 Eh
Sum of electronic and thermal Energies -1203.205024 Eh
Sum of electronic and thermal Enthalpies -1203.204079 Eh
Sum of electronic and thermal Free Energies -1203.280182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2808 5.3225 0.0964 5.7914

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9682 -153.6143 -164.9580 -11.2412 -0.5725 9.6848

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