GENERAL INFO

Title: 000160605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 2 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: -835.788959594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2242 -5.6569 -5.5871 8.2562

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8861 -95.9830 -99.3685 -7.4503 -1.0037 2.7334

JOB |

Energies

Energy Value Units
SCF Done: -835.788944628 Eh
Zero-point correction 0.219797 Eh
Thermal correction to Energy 0.236616 Eh
Thermal correction to Enthalpy 0.237560 Eh
Thermal correction to Gibbs Free Energy 0.171552 Eh
Sum of electronic and zero-point Energies -835.569148 Eh
Sum of electronic and thermal Energies -835.552328 Eh
Sum of electronic and thermal Enthalpies -835.551384 Eh
Sum of electronic and thermal Free Energies -835.617392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8636 -8.0428 -0.0770 8.2562

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3509 -95.0269 -100.3874 5.7907 4.2834 1.0314

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