GENERAL INFO

Title: 000121568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -838.193311523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4261 2.0335 -0.3017 4.8802

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2921 -111.3415 -104.3255 -7.3549 0.2127 8.6997

JOB |

Energies

Energy Value Units
SCF Done: -838.193243541 Eh
Zero-point correction 0.267521 Eh
Thermal correction to Energy 0.283901 Eh
Thermal correction to Enthalpy 0.284845 Eh
Thermal correction to Gibbs Free Energy 0.222451 Eh
Sum of electronic and zero-point Energies -837.925722 Eh
Sum of electronic and thermal Energies -837.909342 Eh
Sum of electronic and thermal Enthalpies -837.908398 Eh
Sum of electronic and thermal Free Energies -837.970792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5301 1.8157 0.0532 4.8807

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2970 -112.9166 -101.8802 -8.5185 -0.4670 7.1853

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