GENERAL INFO

Title: 000141410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -856.706767315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8248 -1.9807 0.0415 8.0717

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3666 -100.6376 -98.2780 14.3661 3.6002 -0.1447

JOB |

Energies

Energy Value Units
SCF Done: -856.706711136 Eh
Zero-point correction 0.228491 Eh
Thermal correction to Energy 0.245701 Eh
Thermal correction to Enthalpy 0.246645 Eh
Thermal correction to Gibbs Free Energy 0.179196 Eh
Sum of electronic and zero-point Energies -856.478220 Eh
Sum of electronic and thermal Energies -856.461010 Eh
Sum of electronic and thermal Enthalpies -856.460066 Eh
Sum of electronic and thermal Free Energies -856.527516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8437 -1.9005 -0.1432 8.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5171 -100.8064 -98.2640 -14.5125 -0.5330 -0.6897

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