GENERAL INFO

Title: 000028150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18093
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: -838.090742318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9506 1.5678 0.8283 2.0119

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5566 -86.3160 -99.4157 1.4175 3.5540 0.9305

JOB |

Energies

Energy Value Units
SCF Done: -838.090691430 Eh
Zero-point correction 0.264439 Eh
Thermal correction to Energy 0.282479 Eh
Thermal correction to Enthalpy 0.283423 Eh
Thermal correction to Gibbs Free Energy 0.217116 Eh
Sum of electronic and zero-point Energies -837.826252 Eh
Sum of electronic and thermal Energies -837.808212 Eh
Sum of electronic and thermal Enthalpies -837.807268 Eh
Sum of electronic and thermal Free Energies -837.873575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3137 -1.7854 -0.8743 2.0126

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0264 -87.8073 -99.3968 5.0371 -2.9109 2.3855

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