GENERAL INFO

Title: 000043002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -837.883697072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4326 2.2252 0.0484 3.2972

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1877 -110.4155 -102.1861 20.5048 0.4950 -0.0673

JOB |

Energies

Energy Value Units
SCF Done: -837.883754582 Eh
Zero-point correction 0.252750 Eh
Thermal correction to Energy 0.267942 Eh
Thermal correction to Enthalpy 0.268886 Eh
Thermal correction to Gibbs Free Energy 0.210210 Eh
Sum of electronic and zero-point Energies -837.631005 Eh
Sum of electronic and thermal Energies -837.615813 Eh
Sum of electronic and thermal Enthalpies -837.614869 Eh
Sum of electronic and thermal Free Energies -837.673544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6576 -1.9519 -0.0040 3.2974

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1948 -105.8697 -102.1894 -20.1842 0.0238 0.0140

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