GENERAL INFO

Title: 000115565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93810
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: -841.546782477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4256 1.5434 -0.0522 1.6019

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7314 -116.3618 -117.6254 -0.7072 -1.8326 0.6858

JOB |

Energies

Energy Value Units
SCF Done: -841.546820216 Eh
Zero-point correction 0.318887 Eh
Thermal correction to Energy 0.337081 Eh
Thermal correction to Enthalpy 0.338025 Eh
Thermal correction to Gibbs Free Energy 0.272045 Eh
Sum of electronic and zero-point Energies -841.227933 Eh
Sum of electronic and thermal Energies -841.209739 Eh
Sum of electronic and thermal Enthalpies -841.208795 Eh
Sum of electronic and thermal Free Energies -841.274775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5791 -1.4931 0.0097 1.6015

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1170 -116.2325 -117.4053 1.9187 2.3614 0.9247

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