GENERAL INFO

Title: 000076007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47596
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: -856.807442787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9578 -1.0337 0.7251 1.5848

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3219 -95.9313 -98.6234 5.0191 0.2227 -11.9981

JOB |

Energies

Energy Value Units
SCF Done: -856.807434166 Eh
Zero-point correction 0.229823 Eh
Thermal correction to Energy 0.246936 Eh
Thermal correction to Enthalpy 0.247881 Eh
Thermal correction to Gibbs Free Energy 0.181334 Eh
Sum of electronic and zero-point Energies -856.577611 Eh
Sum of electronic and thermal Energies -856.560498 Eh
Sum of electronic and thermal Enthalpies -856.559554 Eh
Sum of electronic and thermal Free Energies -856.626100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9613 -1.0681 0.6686 1.5849

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7307 -94.8236 -99.7610 4.9088 0.8530 -11.7470

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