GENERAL INFO

Title: 000008274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5457
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: -836.727773770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6543 -0.0087 -0.0357 1.6547

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1950 -111.3658 -109.2608 -5.9343 -2.5190 -5.3765

JOB |

Energies

Energy Value Units
SCF Done: -836.727714321 Eh
Zero-point correction 0.228224 Eh
Thermal correction to Energy 0.244022 Eh
Thermal correction to Enthalpy 0.244966 Eh
Thermal correction to Gibbs Free Energy 0.183945 Eh
Sum of electronic and zero-point Energies -836.499491 Eh
Sum of electronic and thermal Energies -836.483692 Eh
Sum of electronic and thermal Enthalpies -836.482748 Eh
Sum of electronic and thermal Free Energies -836.543769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6415 -0.1758 -0.1148 1.6548

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9329 -113.4505 -108.2072 -4.4129 1.9150 5.0853

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