GENERAL INFO

Title: 000285814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178990
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: -836.839531066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0251 0.0444 5.8593 5.8595

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4891 -99.9440 -101.6313 18.8778 -0.2283 0.0433

JOB |

Energies

Energy Value Units
SCF Done: -836.839554644 Eh
Zero-point correction 0.236921 Eh
Thermal correction to Energy 0.254078 Eh
Thermal correction to Enthalpy 0.255022 Eh
Thermal correction to Gibbs Free Energy 0.192297 Eh
Sum of electronic and zero-point Energies -836.602633 Eh
Sum of electronic and thermal Energies -836.585476 Eh
Sum of electronic and thermal Enthalpies -836.584532 Eh
Sum of electronic and thermal Free Energies -836.647257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 0.0015 5.8595 5.8595

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6251 -103.8091 -102.5062 20.8884 -0.0047 -0.0018

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