GENERAL INFO

Title: 000203413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 1 O 1
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: -867.784399709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0780 -1.3411 0.6454 1.8377

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8251 -125.9265 -119.8393 -4.2812 0.7669 4.6817

JOB |

Energies

Energy Value Units
SCF Done: -867.784404280 Eh
Zero-point correction 0.391472 Eh
Thermal correction to Energy 0.412082 Eh
Thermal correction to Enthalpy 0.413026 Eh
Thermal correction to Gibbs Free Energy 0.342096 Eh
Sum of electronic and zero-point Energies -867.392933 Eh
Sum of electronic and thermal Energies -867.372322 Eh
Sum of electronic and thermal Enthalpies -867.371378 Eh
Sum of electronic and thermal Free Energies -867.442308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0591 1.3832 -0.5850 1.8377

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3347 -126.2734 -119.4225 3.8924 -0.4143 4.3669

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