GENERAL INFO

Title: 000126724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -786.136530444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1868 -0.5233 3.3634 3.4089

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1637 -97.8705 -109.2145 3.8377 -10.7778 6.2624

JOB |

Energies

Energy Value Units
SCF Done: -786.136541496 Eh
Zero-point correction 0.299711 Eh
Thermal correction to Energy 0.317239 Eh
Thermal correction to Enthalpy 0.318183 Eh
Thermal correction to Gibbs Free Energy 0.254564 Eh
Sum of electronic and zero-point Energies -785.836830 Eh
Sum of electronic and thermal Energies -785.819303 Eh
Sum of electronic and thermal Enthalpies -785.818358 Eh
Sum of electronic and thermal Free Energies -785.881977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1045 0.5360 -3.3649 3.4089

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6582 -98.0299 -108.5203 -3.8666 10.9930 6.3382

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