GENERAL INFO

Title: 000135339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69000
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: -836.756246468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6172 1.2361 -2.8989 3.2113

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4220 -111.5486 -110.0465 -0.6171 -4.2701 1.4513

JOB |

Energies

Energy Value Units
SCF Done: -836.756264028 Eh
Zero-point correction 0.231567 Eh
Thermal correction to Energy 0.246236 Eh
Thermal correction to Enthalpy 0.247181 Eh
Thermal correction to Gibbs Free Energy 0.189071 Eh
Sum of electronic and zero-point Energies -836.524697 Eh
Sum of electronic and thermal Energies -836.510028 Eh
Sum of electronic and thermal Enthalpies -836.509083 Eh
Sum of electronic and thermal Free Energies -836.567193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6765 -0.8540 -3.0208 3.2112

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4623 -111.1900 -110.7700 -1.4362 2.8300 -1.6799

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