GENERAL INFO

Title: 000219135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23NO2
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: -941.791391847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8732 1.0741 -1.7167 2.2053

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5087 -129.1371 -110.9653 4.4005 -0.2231 5.9835

JOB |

Energies

Energy Value Units
SCF Done: -941.791297578 Eh
Zero-point correction 0.375772 Eh
Thermal correction to Energy 0.397448 Eh
Thermal correction to Enthalpy 0.398392 Eh
Thermal correction to Gibbs Free Energy 0.323550 Eh
Sum of electronic and zero-point Energies -941.415526 Eh
Sum of electronic and thermal Energies -941.393850 Eh
Sum of electronic and thermal Enthalpies -941.392906 Eh
Sum of electronic and thermal Free Energies -941.467747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1230 0.9160 -1.6633 2.2061

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2294 -127.6992 -112.3578 5.3276 2.8924 6.5475

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