GENERAL INFO

Title: 000117008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 2 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: -841.470098749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5069 -5.7914 0.2220 6.3146

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6165 -107.9509 -111.8282 13.7974 -0.1514 0.6420

JOB |

Energies

Energy Value Units
SCF Done: -841.470088367 Eh
Zero-point correction 0.315095 Eh
Thermal correction to Energy 0.335697 Eh
Thermal correction to Enthalpy 0.336641 Eh
Thermal correction to Gibbs Free Energy 0.262994 Eh
Sum of electronic and zero-point Energies -841.154994 Eh
Sum of electronic and thermal Energies -841.134391 Eh
Sum of electronic and thermal Enthalpies -841.133447 Eh
Sum of electronic and thermal Free Energies -841.207095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3158 5.8745 -0.0328 6.3146

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2573 -109.2595 -111.7853 13.6124 0.0228 0.0117

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