GENERAL INFO

Title: 000173835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -760.634591653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9091 -0.3184 2.7859 3.3922

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5583 -91.6532 -94.8023 14.7989 6.9640 -2.8472

JOB |

Energies

Energy Value Units
SCF Done: -760.634595480 Eh
Zero-point correction 0.216653 Eh
Thermal correction to Energy 0.231303 Eh
Thermal correction to Enthalpy 0.232247 Eh
Thermal correction to Gibbs Free Energy 0.174675 Eh
Sum of electronic and zero-point Energies -760.417943 Eh
Sum of electronic and thermal Energies -760.403293 Eh
Sum of electronic and thermal Enthalpies -760.402348 Eh
Sum of electronic and thermal Free Energies -760.459921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9274 0.3376 -2.7710 3.3922

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9873 -92.0311 -94.9097 -14.9382 -7.0319 -2.9364

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