GENERAL INFO

Title: 000185537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111063
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: -1203.60806530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0905 0.8189 2.8721 2.9879

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1647 -157.6741 -170.7336 2.0117 -6.5752 7.7641

JOB |

Energies

Energy Value Units
SCF Done: -1203.60805476 Eh
Zero-point correction 0.425982 Eh
Thermal correction to Energy 0.449872 Eh
Thermal correction to Enthalpy 0.450816 Eh
Thermal correction to Gibbs Free Energy 0.374877 Eh
Sum of electronic and zero-point Energies -1203.182073 Eh
Sum of electronic and thermal Energies -1203.158183 Eh
Sum of electronic and thermal Enthalpies -1203.157238 Eh
Sum of electronic and thermal Free Energies -1203.233178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0744 -1.7100 -2.4491 2.9879

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9686 -154.1191 -174.1074 0.2809 6.2337 2.3363

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