GENERAL INFO

Title: 000006071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 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: -1051.14146475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1828 -2.6758 -0.5260 2.7331

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0631 -141.7147 -144.0430 -5.3367 3.5882 4.2320

JOB |

Energies

Energy Value Units
SCF Done: -1051.14147768 Eh
Zero-point correction 0.388031 Eh
Thermal correction to Energy 0.410289 Eh
Thermal correction to Enthalpy 0.411233 Eh
Thermal correction to Gibbs Free Energy 0.335482 Eh
Sum of electronic and zero-point Energies -1050.753447 Eh
Sum of electronic and thermal Energies -1050.731189 Eh
Sum of electronic and thermal Enthalpies -1050.730244 Eh
Sum of electronic and thermal Free Energies -1050.805996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1508 2.6835 -0.4955 2.7330

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1250 -141.8513 -144.0286 -5.5069 -4.0716 -4.2323

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