GENERAL INFO

Title: 000087116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 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: -782.846678301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2469 3.7105 0.6802 4.3908

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4753 -83.8394 -93.9221 9.0030 1.7529 1.7766

JOB |

Energies

Energy Value Units
SCF Done: -782.846651790 Eh
Zero-point correction 0.245926 Eh
Thermal correction to Energy 0.263902 Eh
Thermal correction to Enthalpy 0.264846 Eh
Thermal correction to Gibbs Free Energy 0.198569 Eh
Sum of electronic and zero-point Energies -782.600726 Eh
Sum of electronic and thermal Energies -782.582750 Eh
Sum of electronic and thermal Enthalpies -782.581805 Eh
Sum of electronic and thermal Free Energies -782.648083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2152 3.7913 0.0149 4.3910

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2231 -83.3836 -94.2524 9.4452 0.1781 -0.1593

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