GENERAL INFO

Title: 000272165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171463
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: -836.847686566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1756 3.3980 2.8287 10.1852

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9194 -87.4035 -101.6429 -0.7350 -1.3053 -8.3756

JOB |

Energies

Energy Value Units
SCF Done: -836.847703194 Eh
Zero-point correction 0.239861 Eh
Thermal correction to Energy 0.257358 Eh
Thermal correction to Enthalpy 0.258302 Eh
Thermal correction to Gibbs Free Energy 0.193651 Eh
Sum of electronic and zero-point Energies -836.607843 Eh
Sum of electronic and thermal Energies -836.590345 Eh
Sum of electronic and thermal Enthalpies -836.589401 Eh
Sum of electronic and thermal Free Energies -836.654052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1116 -3.6544 2.7139 10.1853

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1200 -87.4983 -101.8453 0.7001 1.1038 8.4738

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