GENERAL INFO

Title: 000160453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 1 O 6
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: -1006.91598696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1646 -1.6718 -1.7462 3.2450

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6344 -109.9710 -120.0449 6.6699 -2.6701 1.7844

JOB |

Energies

Energy Value Units
SCF Done: -1006.91601071 Eh
Zero-point correction 0.223933 Eh
Thermal correction to Energy 0.241810 Eh
Thermal correction to Enthalpy 0.242754 Eh
Thermal correction to Gibbs Free Energy 0.175560 Eh
Sum of electronic and zero-point Energies -1006.692078 Eh
Sum of electronic and thermal Energies -1006.674201 Eh
Sum of electronic and thermal Enthalpies -1006.673257 Eh
Sum of electronic and thermal Free Energies -1006.740450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0523 -1.8080 1.7465 3.2452

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9083 -109.0787 -120.1620 -7.9448 -2.4777 -1.5683

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