GENERAL INFO

Title: 000264252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163240
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: -941.700169698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4725 -1.5080 -0.1484 2.1129

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5908 -122.1384 -130.6484 1.4331 -5.1063 -3.8865

JOB |

Energies

Energy Value Units
SCF Done: -941.700172285 Eh
Zero-point correction 0.373131 Eh
Thermal correction to Energy 0.395026 Eh
Thermal correction to Enthalpy 0.395971 Eh
Thermal correction to Gibbs Free Energy 0.318549 Eh
Sum of electronic and zero-point Energies -941.327041 Eh
Sum of electronic and thermal Energies -941.305146 Eh
Sum of electronic and thermal Enthalpies -941.304202 Eh
Sum of electronic and thermal Free Energies -941.381623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3920 1.5882 0.0762 2.1133

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5037 -123.7616 -129.5125 0.9901 5.5076 4.5633

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