GENERAL INFO

Title: 000028149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -913.212522089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8129 -1.5344 0.4162 1.7857

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7246 -109.6118 -106.3156 2.7300 -0.2300 2.1897

JOB |

Energies

Energy Value Units
SCF Done: -913.212605572 Eh
Zero-point correction 0.268297 Eh
Thermal correction to Energy 0.287541 Eh
Thermal correction to Enthalpy 0.288485 Eh
Thermal correction to Gibbs Free Energy 0.218189 Eh
Sum of electronic and zero-point Energies -912.944309 Eh
Sum of electronic and thermal Energies -912.925065 Eh
Sum of electronic and thermal Enthalpies -912.924121 Eh
Sum of electronic and thermal Free Energies -912.994417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7207 -1.5087 -0.6259 1.7852

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3770 -109.1018 -107.0027 -1.4543 -0.5027 -2.5831

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