GENERAL INFO

Title: 000212580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125321
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: -941.725575948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7579 -0.6170 -0.0091 1.8630

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7749 -118.5163 -127.0299 2.7512 5.1342 0.6410

JOB |

Energies

Energy Value Units
SCF Done: -941.725509861 Eh
Zero-point correction 0.375762 Eh
Thermal correction to Energy 0.396485 Eh
Thermal correction to Enthalpy 0.397429 Eh
Thermal correction to Gibbs Free Energy 0.322080 Eh
Sum of electronic and zero-point Energies -941.349748 Eh
Sum of electronic and thermal Energies -941.329025 Eh
Sum of electronic and thermal Enthalpies -941.328081 Eh
Sum of electronic and thermal Free Energies -941.403430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0905 -1.4614 -0.3808 1.8627

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6682 -123.6811 -128.6936 4.9423 5.6075 -2.2078

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