GENERAL INFO

Title: 000025104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17857
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: -748.126285128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1573 1.8036 4.7777 5.2363

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8311 -96.1266 -104.1011 3.0662 7.5664 2.9262

JOB |

Energies

Energy Value Units
SCF Done: -748.126263787 Eh
Zero-point correction 0.292113 Eh
Thermal correction to Energy 0.309649 Eh
Thermal correction to Enthalpy 0.310593 Eh
Thermal correction to Gibbs Free Energy 0.246298 Eh
Sum of electronic and zero-point Energies -747.834151 Eh
Sum of electronic and thermal Energies -747.816615 Eh
Sum of electronic and thermal Enthalpies -747.815671 Eh
Sum of electronic and thermal Free Energies -747.879966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4506 -4.0235 -3.0202 5.2359

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3018 -93.9187 -104.3028 -8.5570 -5.9299 -1.6327

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