GENERAL INFO

Title: 000127560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -1125.12591764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0309 -3.0911 -2.8673 5.8330

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0341 -168.6396 -129.0484 -8.2849 -5.1548 -11.6764

JOB |

Energies

Energy Value Units
SCF Done: -1125.12594500 Eh
Zero-point correction 0.369391 Eh
Thermal correction to Energy 0.392374 Eh
Thermal correction to Enthalpy 0.393318 Eh
Thermal correction to Gibbs Free Energy 0.315091 Eh
Sum of electronic and zero-point Energies -1124.756554 Eh
Sum of electronic and thermal Energies -1124.733571 Eh
Sum of electronic and thermal Enthalpies -1124.732627 Eh
Sum of electronic and thermal Free Energies -1124.810854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5760 -0.2738 -1.6863 5.8318

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0025 -153.3409 -134.0610 -4.4218 1.3237 15.2075

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