GENERAL INFO

Title: 000023028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16347
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: -836.878126229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7595 1.6446 3.3790 3.8339

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6913 -102.9046 -102.2423 -16.0404 -7.9803 -2.8769

JOB |

Energies

Energy Value Units
SCF Done: -836.878123292 Eh
Zero-point correction 0.241701 Eh
Thermal correction to Energy 0.258592 Eh
Thermal correction to Enthalpy 0.259536 Eh
Thermal correction to Gibbs Free Energy 0.194906 Eh
Sum of electronic and zero-point Energies -836.636423 Eh
Sum of electronic and thermal Energies -836.619531 Eh
Sum of electronic and thermal Enthalpies -836.618587 Eh
Sum of electronic and thermal Free Energies -836.683217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0220 -1.8860 -3.1786 3.8347

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5923 -105.2834 -102.9912 14.9984 4.8729 -4.2694

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