GENERAL INFO

Title: 000210727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O4
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: -838.151667986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4611 -1.6823 0.2414 2.2412

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4082 -102.8863 -103.8770 -4.1114 -1.0194 -1.4234

JOB |

Energies

Energy Value Units
SCF Done: -838.151690281 Eh
Zero-point correction 0.263039 Eh
Thermal correction to Energy 0.280349 Eh
Thermal correction to Enthalpy 0.281293 Eh
Thermal correction to Gibbs Free Energy 0.217798 Eh
Sum of electronic and zero-point Energies -837.888652 Eh
Sum of electronic and thermal Energies -837.871342 Eh
Sum of electronic and thermal Enthalpies -837.870397 Eh
Sum of electronic and thermal Free Energies -837.933892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8635 1.2418 -0.1034 2.2417

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5646 -100.3387 -104.4485 -3.6165 1.9680 0.8196

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