GENERAL INFO

Title: 000193086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 1 O 1
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: -942.637192186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0963 -1.7437 -3.8043 4.1860

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2097 -130.9567 -142.4618 -8.0605 -25.9993 -14.4552

JOB |

Energies

Energy Value Units
SCF Done: -942.637228350 Eh
Zero-point correction 0.382063 Eh
Thermal correction to Energy 0.403341 Eh
Thermal correction to Enthalpy 0.404285 Eh
Thermal correction to Gibbs Free Energy 0.331158 Eh
Sum of electronic and zero-point Energies -942.255165 Eh
Sum of electronic and thermal Energies -942.233888 Eh
Sum of electronic and thermal Enthalpies -942.232943 Eh
Sum of electronic and thermal Free Energies -942.306070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0097 2.0038 3.6752 4.1860

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4487 -129.6600 -142.4131 10.3711 25.3882 -11.5202

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