GENERAL INFO

Title: 000068377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -836.870597351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1784 1.2853 0.8179 11.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7772 -96.0839 -99.9835 0.7649 -0.7907 0.5859

JOB |

Energies

Energy Value Units
SCF Done: -836.870557040 Eh
Zero-point correction 0.240877 Eh
Thermal correction to Energy 0.257485 Eh
Thermal correction to Enthalpy 0.258429 Eh
Thermal correction to Gibbs Free Energy 0.194935 Eh
Sum of electronic and zero-point Energies -836.629680 Eh
Sum of electronic and thermal Energies -836.613072 Eh
Sum of electronic and thermal Enthalpies -836.612128 Eh
Sum of electronic and thermal Free Energies -836.675622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2734 -0.4437 0.0682 11.2823

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6063 -96.2029 -100.0001 -2.8314 -0.0450 0.2232

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