GENERAL INFO

Title: 000084257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 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: -931.707104803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3094 -3.5823 0.1528 5.6060

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3959 -104.2588 -109.2908 5.2184 -0.2884 0.1479

JOB |

Energies

Energy Value Units
SCF Done: -931.707102556 Eh
Zero-point correction 0.220201 Eh
Thermal correction to Energy 0.236068 Eh
Thermal correction to Enthalpy 0.237012 Eh
Thermal correction to Gibbs Free Energy 0.174749 Eh
Sum of electronic and zero-point Energies -931.486902 Eh
Sum of electronic and thermal Energies -931.471035 Eh
Sum of electronic and thermal Enthalpies -931.470091 Eh
Sum of electronic and thermal Free Energies -931.532354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4053 3.4670 0.0184 5.6060

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5367 -104.1279 -109.2840 -5.2997 0.1032 0.0463

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