GENERAL INFO

Title: 000201292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 2 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: -1071.00454059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0389 1.3396 -0.1823 5.2171

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6137 -136.6841 -142.5695 1.8568 -14.2993 2.5382

JOB |

Energies

Energy Value Units
SCF Done: -1071.00458044 Eh
Zero-point correction 0.374508 Eh
Thermal correction to Energy 0.396840 Eh
Thermal correction to Enthalpy 0.397784 Eh
Thermal correction to Gibbs Free Energy 0.322656 Eh
Sum of electronic and zero-point Energies -1070.630072 Eh
Sum of electronic and thermal Energies -1070.607741 Eh
Sum of electronic and thermal Enthalpies -1070.606797 Eh
Sum of electronic and thermal Free Energies -1070.681924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6006 -2.2824 0.9210 5.2176

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7278 -142.5508 -137.2301 -2.3926 -9.3310 -11.3166

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