GENERAL INFO

Title: 000225424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23N3O2
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: -1051.11556215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6984 -3.4410 3.0776 13.5116

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9207 -121.5286 -151.1065 -15.2578 19.8582 8.0453

JOB |

Energies

Energy Value Units
SCF Done: -1051.11552818 Eh
Zero-point correction 0.381607 Eh
Thermal correction to Energy 0.406579 Eh
Thermal correction to Enthalpy 0.407523 Eh
Thermal correction to Gibbs Free Energy 0.324628 Eh
Sum of electronic and zero-point Energies -1050.733921 Eh
Sum of electronic and thermal Energies -1050.708949 Eh
Sum of electronic and thermal Enthalpies -1050.708005 Eh
Sum of electronic and thermal Free Energies -1050.790901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6196 3.2692 -3.5576 13.5129

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0760 -120.3508 -153.0663 13.6664 -21.7462 6.0544

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