GENERAL INFO

Title: 000171161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -914.266440780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6704 0.7519 0.2692 2.7872

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9471 -122.7861 -110.1645 -36.7516 3.9388 1.7552

JOB |

Energies

Energy Value Units
SCF Done: -914.266443381 Eh
Zero-point correction 0.275614 Eh
Thermal correction to Energy 0.294884 Eh
Thermal correction to Enthalpy 0.295828 Eh
Thermal correction to Gibbs Free Energy 0.225309 Eh
Sum of electronic and zero-point Energies -913.990830 Eh
Sum of electronic and thermal Energies -913.971559 Eh
Sum of electronic and thermal Enthalpies -913.970615 Eh
Sum of electronic and thermal Free Energies -914.041134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6395 -0.8572 -0.2576 2.7872

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3448 -119.3646 -109.8901 37.2231 -0.8023 -0.1636

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