GENERAL INFO

Title: 000053463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -836.645757852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5774 1.1207 0.7848 1.4850

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2466 -105.7110 -106.0731 4.2345 4.7473 0.6806

JOB |

Energies

Energy Value Units
SCF Done: -836.645735709 Eh
Zero-point correction 0.225956 Eh
Thermal correction to Energy 0.242069 Eh
Thermal correction to Enthalpy 0.243013 Eh
Thermal correction to Gibbs Free Energy 0.179929 Eh
Sum of electronic and zero-point Energies -836.419780 Eh
Sum of electronic and thermal Energies -836.403667 Eh
Sum of electronic and thermal Enthalpies -836.402722 Eh
Sum of electronic and thermal Free Energies -836.465807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5049 -1.3763 0.2363 1.4849

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5199 -105.2142 -106.8599 4.9357 0.3552 0.6741

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