GENERAL INFO

Title: 000032607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 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: -857.935177325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0334 2.6094 0.6144 4.8430

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7910 -98.8750 -97.1404 -17.0880 3.9605 -0.7271

JOB |

Energies

Energy Value Units
SCF Done: -857.935213075 Eh
Zero-point correction 0.250112 Eh
Thermal correction to Energy 0.268794 Eh
Thermal correction to Enthalpy 0.269738 Eh
Thermal correction to Gibbs Free Energy 0.202121 Eh
Sum of electronic and zero-point Energies -857.685101 Eh
Sum of electronic and thermal Energies -857.666419 Eh
Sum of electronic and thermal Enthalpies -857.665475 Eh
Sum of electronic and thermal Free Energies -857.733092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2258 -2.1655 -0.9532 4.8430

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7080 -95.2158 -97.7350 15.5748 -0.4895 -0.2578

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