GENERAL INFO

Title: 000168150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103133
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: -761.809973230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3120 -5.3609 -1.0271 5.4674

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4677 -92.5645 -97.6640 -3.8339 -8.8473 0.7442

JOB |

Energies

Energy Value Units
SCF Done: -761.809979777 Eh
Zero-point correction 0.238169 Eh
Thermal correction to Energy 0.254659 Eh
Thermal correction to Enthalpy 0.255603 Eh
Thermal correction to Gibbs Free Energy 0.192629 Eh
Sum of electronic and zero-point Energies -761.571811 Eh
Sum of electronic and thermal Energies -761.555321 Eh
Sum of electronic and thermal Enthalpies -761.554376 Eh
Sum of electronic and thermal Free Energies -761.617351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3278 -5.3129 1.2481 5.4674

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3728 -93.2816 -97.7525 3.3877 -8.8834 -0.6897

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