GENERAL INFO

Title: 000196770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -799.020445689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5379 -5.4233 0.5420 10.1293

Quadrupole moment

XX YY ZZ XY XZ YZ
14.7698 -88.1871 -90.1036 16.5555 -5.4472 -5.9066

JOB |

Energies

Energy Value Units
SCF Done: -799.020430093 Eh
Zero-point correction 0.234189 Eh
Thermal correction to Energy 0.250002 Eh
Thermal correction to Enthalpy 0.250946 Eh
Thermal correction to Gibbs Free Energy 0.189389 Eh
Sum of electronic and zero-point Energies -798.786241 Eh
Sum of electronic and thermal Energies -798.770428 Eh
Sum of electronic and thermal Enthalpies -798.769484 Eh
Sum of electronic and thermal Free Energies -798.831041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3613 -5.2148 -1.1906 9.9258

Quadrupole moment

XX YY ZZ XY XZ YZ
13.9014 -83.8075 -94.4659 17.8881 2.6224 -3.7970

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