GENERAL INFO

Title: 000274689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O3
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: -763.006358316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2167 0.3671 0.4134 1.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6756 -94.7911 -103.5718 7.0022 0.0238 -1.4685

JOB |

Energies

Energy Value Units
SCF Done: -763.006334390 Eh
Zero-point correction 0.259664 Eh
Thermal correction to Energy 0.276128 Eh
Thermal correction to Enthalpy 0.277073 Eh
Thermal correction to Gibbs Free Energy 0.215205 Eh
Sum of electronic and zero-point Energies -762.746670 Eh
Sum of electronic and thermal Energies -762.730206 Eh
Sum of electronic and thermal Enthalpies -762.729262 Eh
Sum of electronic and thermal Free Energies -762.791130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4485 1.2235 -0.2978 1.3367

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7529 -98.5236 -103.5096 7.3040 -0.6240 0.3617

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