GENERAL INFO

Title: 000199278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118909
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: -837.828983015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9572 -3.7819 0.1620 4.2614

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1457 -101.8058 -106.8982 3.4502 11.1210 -5.4631

JOB |

Energies

Energy Value Units
SCF Done: -837.828967406 Eh
Zero-point correction 0.242656 Eh
Thermal correction to Energy 0.261627 Eh
Thermal correction to Enthalpy 0.262571 Eh
Thermal correction to Gibbs Free Energy 0.191806 Eh
Sum of electronic and zero-point Energies -837.586311 Eh
Sum of electronic and thermal Energies -837.567341 Eh
Sum of electronic and thermal Enthalpies -837.566397 Eh
Sum of electronic and thermal Free Energies -837.637161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2836 3.5628 -0.5003 4.2613

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4741 -103.0012 -105.3658 -8.1751 -9.8148 -6.0847

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