GENERAL INFO

Title: 000212606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125306
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: -941.729524106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2160 -1.6747 1.0305 2.9627

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5483 -124.4522 -129.6178 -6.2211 0.8875 -1.3698

JOB |

Energies

Energy Value Units
SCF Done: -941.729453234 Eh
Zero-point correction 0.377025 Eh
Thermal correction to Energy 0.396277 Eh
Thermal correction to Enthalpy 0.397221 Eh
Thermal correction to Gibbs Free Energy 0.326902 Eh
Sum of electronic and zero-point Energies -941.352428 Eh
Sum of electronic and thermal Energies -941.333176 Eh
Sum of electronic and thermal Enthalpies -941.332232 Eh
Sum of electronic and thermal Free Energies -941.402551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5764 -0.4594 1.3880 2.9624

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8249 -121.2579 -128.7828 -4.6251 1.6807 -3.3820

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