GENERAL INFO

Title: 000020050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 2 O 5
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: -951.158181684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0502 0.3146 -2.2485 8.3642

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0360 -139.4253 -112.8468 0.4194 3.0998 2.8786

JOB |

Energies

Energy Value Units
SCF Done: -951.158207686 Eh
Zero-point correction 0.271749 Eh
Thermal correction to Energy 0.291287 Eh
Thermal correction to Enthalpy 0.292231 Eh
Thermal correction to Gibbs Free Energy 0.221179 Eh
Sum of electronic and zero-point Energies -950.886459 Eh
Sum of electronic and thermal Energies -950.866921 Eh
Sum of electronic and thermal Enthalpies -950.865976 Eh
Sum of electronic and thermal Free Energies -950.937029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0248 -0.7751 -2.2280 8.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6312 -139.7075 -112.4762 0.4271 -3.3784 0.0579

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