GENERAL INFO

Title: 000134599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 1 O 4
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: -781.684970806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9987 -4.2752 -4.3889 6.4447

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8511 -94.7453 -95.0953 -1.9304 -1.9145 0.3888

JOB |

Energies

Energy Value Units
SCF Done: -781.684968212 Eh
Zero-point correction 0.225609 Eh
Thermal correction to Energy 0.241284 Eh
Thermal correction to Enthalpy 0.242228 Eh
Thermal correction to Gibbs Free Energy 0.180008 Eh
Sum of electronic and zero-point Energies -781.459359 Eh
Sum of electronic and thermal Energies -781.443685 Eh
Sum of electronic and thermal Enthalpies -781.442740 Eh
Sum of electronic and thermal Free Energies -781.504961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2586 5.5601 -0.0038 6.4446

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6912 -94.5640 -95.3051 -3.0578 -0.0239 -0.0133

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