GENERAL INFO

Title: 000023355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 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: -748.114096959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9323 3.6531 0.3050 4.6943

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8434 -93.2606 -97.5833 4.8737 5.8661 0.9271

JOB |

Energies

Energy Value Units
SCF Done: -748.114080284 Eh
Zero-point correction 0.292054 Eh
Thermal correction to Energy 0.309090 Eh
Thermal correction to Enthalpy 0.310034 Eh
Thermal correction to Gibbs Free Energy 0.247277 Eh
Sum of electronic and zero-point Energies -747.822027 Eh
Sum of electronic and thermal Energies -747.804991 Eh
Sum of electronic and thermal Enthalpies -747.804047 Eh
Sum of electronic and thermal Free Energies -747.866803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7061 3.8216 -0.3297 4.6943

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2390 -94.2690 -98.5400 5.7778 3.1836 -1.7295

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