GENERAL INFO

Title: 000025070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17745
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: -761.809708634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3823 0.0093 -5.6179 5.7855

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2074 -85.8476 -106.1794 -0.0022 10.9775 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -761.809709056 Eh
Zero-point correction 0.235686 Eh
Thermal correction to Energy 0.251283 Eh
Thermal correction to Enthalpy 0.252227 Eh
Thermal correction to Gibbs Free Energy 0.192190 Eh
Sum of electronic and zero-point Energies -761.574023 Eh
Sum of electronic and thermal Energies -761.558426 Eh
Sum of electronic and thermal Enthalpies -761.557482 Eh
Sum of electronic and thermal Free Energies -761.617519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2235 0.0287 -5.6544 5.7854

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7604 -85.8477 -106.3754 -0.0351 9.9932 0.0692

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