GENERAL INFO

Title: 000165368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 1 O 4
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: -856.510891134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4714 0.2489 0.2797 9.4788

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2112 -89.9070 -105.9846 -10.8833 5.1306 -3.5166

JOB |

Energies

Energy Value Units
SCF Done: -856.510902369 Eh
Zero-point correction 0.215947 Eh
Thermal correction to Energy 0.231488 Eh
Thermal correction to Enthalpy 0.232432 Eh
Thermal correction to Gibbs Free Energy 0.173511 Eh
Sum of electronic and zero-point Energies -856.294955 Eh
Sum of electronic and thermal Energies -856.279414 Eh
Sum of electronic and thermal Enthalpies -856.278470 Eh
Sum of electronic and thermal Free Energies -856.337391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2514 -1.5781 1.3284 9.4786

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5983 -94.5774 -107.1782 -13.5476 4.5993 -0.7893

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