GENERAL INFO

Title: 000199110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119011
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: -748.036073608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3791 1.5693 -1.2572 2.4382

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1657 -85.9148 -102.4605 5.0582 -4.0237 0.6267

JOB |

Energies

Energy Value Units
SCF Done: -748.036064235 Eh
Zero-point correction 0.291267 Eh
Thermal correction to Energy 0.309641 Eh
Thermal correction to Enthalpy 0.310585 Eh
Thermal correction to Gibbs Free Energy 0.243111 Eh
Sum of electronic and zero-point Energies -747.744797 Eh
Sum of electronic and thermal Energies -747.726423 Eh
Sum of electronic and thermal Enthalpies -747.725479 Eh
Sum of electronic and thermal Free Energies -747.792954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3578 -1.7763 -0.9721 2.4380

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9793 -86.4379 -101.8032 6.0626 3.3460 -3.5422

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