GENERAL INFO

Title: 000245757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152193
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: -941.764505011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1774 1.3532 1.5437 2.0604

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1679 -129.1464 -129.5162 1.2803 1.0366 -5.3272

JOB |

Energies

Energy Value Units
SCF Done: -941.764551364 Eh
Zero-point correction 0.373028 Eh
Thermal correction to Energy 0.394415 Eh
Thermal correction to Enthalpy 0.395360 Eh
Thermal correction to Gibbs Free Energy 0.321638 Eh
Sum of electronic and zero-point Energies -941.391523 Eh
Sum of electronic and thermal Energies -941.370136 Eh
Sum of electronic and thermal Enthalpies -941.369192 Eh
Sum of electronic and thermal Free Energies -941.442914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0463 0.8743 1.8648 2.0601

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1121 -126.5861 -132.4917 -0.7818 0.2864 -4.7666

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