GENERAL INFO

Title: 000049501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 1 O 3
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: -1018.09742946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9379 -0.0642 0.8992 4.0398

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8175 -116.5630 -136.1144 17.2885 -6.0429 -6.4747

JOB |

Energies

Energy Value Units
SCF Done: -1018.09733069 Eh
Zero-point correction 0.402447 Eh
Thermal correction to Energy 0.425283 Eh
Thermal correction to Enthalpy 0.426227 Eh
Thermal correction to Gibbs Free Energy 0.349443 Eh
Sum of electronic and zero-point Energies -1017.694884 Eh
Sum of electronic and thermal Energies -1017.672048 Eh
Sum of electronic and thermal Enthalpies -1017.671103 Eh
Sum of electronic and thermal Free Energies -1017.747888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8379 -0.2401 -1.2364 4.0393

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8981 -117.1443 -137.9436 -19.4335 -6.2124 3.3680

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