GENERAL INFO

Title: 000076371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -836.964076501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5652 -3.8871 -0.9586 9.4547

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4782 -94.7133 -83.4436 13.1006 -7.3498 5.6988

JOB |

Energies

Energy Value Units
SCF Done: -836.964165702 Eh
Zero-point correction 0.240984 Eh
Thermal correction to Energy 0.256433 Eh
Thermal correction to Enthalpy 0.257377 Eh
Thermal correction to Gibbs Free Energy 0.195403 Eh
Sum of electronic and zero-point Energies -836.723182 Eh
Sum of electronic and thermal Energies -836.707733 Eh
Sum of electronic and thermal Enthalpies -836.706789 Eh
Sum of electronic and thermal Free Energies -836.768763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4619 2.7964 0.9354 8.0234

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3188 -85.7025 -88.8111 15.4909 9.4416 -7.0498

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