GENERAL INFO

Title: 000021888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14043
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: -836.580400066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7619 0.1593 -0.2405 7.7672

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1921 -102.2057 -102.8997 6.7044 1.0227 -5.5783

JOB |

Energies

Energy Value Units
SCF Done: -836.580425682 Eh
Zero-point correction 0.222040 Eh
Thermal correction to Energy 0.240836 Eh
Thermal correction to Enthalpy 0.241780 Eh
Thermal correction to Gibbs Free Energy 0.173756 Eh
Sum of electronic and zero-point Energies -836.358386 Eh
Sum of electronic and thermal Energies -836.339590 Eh
Sum of electronic and thermal Enthalpies -836.338646 Eh
Sum of electronic and thermal Free Energies -836.406670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6187 1.4387 0.4666 7.7674

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5707 -98.9625 -104.7630 1.5314 -0.2777 -4.6716

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