GENERAL INFO

Title: 000083172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -893.621114573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1656 0.0419 -1.0582 1.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9156 -111.5414 -106.3021 0.2503 -1.7725 -0.0832

JOB |

Energies

Energy Value Units
SCF Done: -893.621115526 Eh
Zero-point correction 0.212616 Eh
Thermal correction to Energy 0.228177 Eh
Thermal correction to Enthalpy 0.229121 Eh
Thermal correction to Gibbs Free Energy 0.166348 Eh
Sum of electronic and zero-point Energies -893.408499 Eh
Sum of electronic and thermal Energies -893.392939 Eh
Sum of electronic and thermal Enthalpies -893.391994 Eh
Sum of electronic and thermal Free Energies -893.454768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1563 0.0181 1.0603 1.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8593 -111.5426 -106.4117 -0.1786 -1.2801 -0.0379

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