GENERAL INFO

Title: 000041546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27381
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: -1203.56988616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1568 -6.0653 -0.5385 8.6594

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9209 -143.3376 -160.9878 9.2009 2.5546 5.0477

JOB |

Energies

Energy Value Units
SCF Done: -1203.56970416 Eh
Zero-point correction 0.423849 Eh
Thermal correction to Energy 0.448636 Eh
Thermal correction to Enthalpy 0.449580 Eh
Thermal correction to Gibbs Free Energy 0.367083 Eh
Sum of electronic and zero-point Energies -1203.145855 Eh
Sum of electronic and thermal Energies -1203.121069 Eh
Sum of electronic and thermal Enthalpies -1203.120124 Eh
Sum of electronic and thermal Free Energies -1203.202621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3714 5.8435 -0.5005 8.6597

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3865 -141.5452 -162.2994 -8.0755 -0.7542 -0.5026

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