GENERAL INFO

Title: 000042643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29775
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: -761.715861465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5433 -0.4445 -1.5646 2.2422

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2701 -85.0915 -103.9598 -1.5954 -11.0389 0.8352

JOB |

Energies

Energy Value Units
SCF Done: -761.715846875 Eh
Zero-point correction 0.234354 Eh
Thermal correction to Energy 0.250970 Eh
Thermal correction to Enthalpy 0.251914 Eh
Thermal correction to Gibbs Free Energy 0.188669 Eh
Sum of electronic and zero-point Energies -761.481492 Eh
Sum of electronic and thermal Energies -761.464877 Eh
Sum of electronic and thermal Enthalpies -761.463933 Eh
Sum of electronic and thermal Free Energies -761.527178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5335 0.6321 1.5085 2.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8365 -85.1373 -104.3319 3.2652 10.2804 -2.0226

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