GENERAL INFO

Title: 000070591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 3 O 2
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: -1128.43603233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5655 0.2484 0.5206 0.8078

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4944 -154.6112 -154.3278 0.6854 -6.6985 1.8437

JOB |

Energies

Energy Value Units
SCF Done: -1128.43603932 Eh
Zero-point correction 0.423496 Eh
Thermal correction to Energy 0.446729 Eh
Thermal correction to Enthalpy 0.447674 Eh
Thermal correction to Gibbs Free Energy 0.368652 Eh
Sum of electronic and zero-point Energies -1128.012543 Eh
Sum of electronic and thermal Energies -1127.989310 Eh
Sum of electronic and thermal Enthalpies -1127.988366 Eh
Sum of electronic and thermal Free Energies -1128.067387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5787 -0.2400 0.5099 0.8078

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4012 -154.6086 -154.5730 0.8364 6.5741 -1.6757

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