GENERAL INFO

Title: 000241130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O4
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: -836.993433739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5035 -1.7323 0.0093 4.8252

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8767 -109.0143 -97.5570 1.3733 0.1431 0.2038

JOB |

Energies

Energy Value Units
SCF Done: -836.993431523 Eh
Zero-point correction 0.246107 Eh
Thermal correction to Energy 0.261338 Eh
Thermal correction to Enthalpy 0.262282 Eh
Thermal correction to Gibbs Free Energy 0.202502 Eh
Sum of electronic and zero-point Energies -836.747324 Eh
Sum of electronic and thermal Energies -836.732094 Eh
Sum of electronic and thermal Enthalpies -836.731150 Eh
Sum of electronic and thermal Free Energies -836.790930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5102 -1.7148 0.0009 4.8252

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4381 -109.1008 -97.5515 -1.6213 -0.0124 -0.0086

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