GENERAL INFO

Title: 000023209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -761.801636403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1788 -6.3106 -0.3453 10.3361

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3786 -91.9079 -97.2048 6.4950 -1.2798 0.1872

JOB |

Energies

Energy Value Units
SCF Done: -761.801622740 Eh
Zero-point correction 0.238239 Eh
Thermal correction to Energy 0.254448 Eh
Thermal correction to Enthalpy 0.255392 Eh
Thermal correction to Gibbs Free Energy 0.192653 Eh
Sum of electronic and zero-point Energies -761.563383 Eh
Sum of electronic and thermal Energies -761.547175 Eh
Sum of electronic and thermal Enthalpies -761.546231 Eh
Sum of electronic and thermal Free Energies -761.608970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9159 -6.6458 -0.0106 10.3358

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9305 -92.5111 -97.2846 5.8298 0.3635 0.0767

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