GENERAL INFO

Title: 000261412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11NO5
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: -931.633481653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9917 1.2895 -0.5370 5.1835

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3991 -96.5422 -113.7092 5.4864 11.2613 -0.5416

JOB |

Energies

Energy Value Units
SCF Done: -931.633454106 Eh
Zero-point correction 0.218531 Eh
Thermal correction to Energy 0.235479 Eh
Thermal correction to Enthalpy 0.236423 Eh
Thermal correction to Gibbs Free Energy 0.169602 Eh
Sum of electronic and zero-point Energies -931.414923 Eh
Sum of electronic and thermal Energies -931.397975 Eh
Sum of electronic and thermal Enthalpies -931.397031 Eh
Sum of electronic and thermal Free Energies -931.463852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0041 -1.3042 0.3454 5.1828

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6642 -96.7883 -113.3531 -3.3791 -11.7300 2.3626

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