GENERAL INFO

Title: 000207118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121764
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: -786.127789568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8245 0.8860 -0.1082 3.9273

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6989 -83.0442 -99.5648 -5.9339 -9.4712 4.5524

JOB |

Energies

Energy Value Units
SCF Done: -786.127957861 Eh
Zero-point correction 0.301492 Eh
Thermal correction to Energy 0.318259 Eh
Thermal correction to Enthalpy 0.319204 Eh
Thermal correction to Gibbs Free Energy 0.256771 Eh
Sum of electronic and zero-point Energies -785.826466 Eh
Sum of electronic and thermal Energies -785.809698 Eh
Sum of electronic and thermal Enthalpies -785.808754 Eh
Sum of electronic and thermal Free Energies -785.871187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9081 0.3594 0.1357 3.9269

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0473 -80.2863 -101.5863 5.0121 -7.6207 -0.0512

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