GENERAL INFO

Title: 000209629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -780.474523813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5018 4.8529 0.7721 5.1383

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8481 -97.9908 -97.3144 -0.3353 -5.9527 1.0326

JOB |

Energies

Energy Value Units
SCF Done: -780.474516548 Eh
Zero-point correction 0.204760 Eh
Thermal correction to Energy 0.218199 Eh
Thermal correction to Enthalpy 0.219143 Eh
Thermal correction to Gibbs Free Energy 0.162389 Eh
Sum of electronic and zero-point Energies -780.269757 Eh
Sum of electronic and thermal Energies -780.256317 Eh
Sum of electronic and thermal Enthalpies -780.255373 Eh
Sum of electronic and thermal Free Energies -780.312128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4861 -4.7706 1.1978 5.1383

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2274 -98.4716 -97.3497 0.8714 5.5611 -0.8086

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