GENERAL INFO

Title: 000068232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 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: -855.317162991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0343 -4.4714 0.3923 4.6062

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2737 -104.7162 -104.5838 12.1400 -1.8945 -0.4927

JOB |

Energies

Energy Value Units
SCF Done: -855.317146095 Eh
Zero-point correction 0.194115 Eh
Thermal correction to Energy 0.207286 Eh
Thermal correction to Enthalpy 0.208230 Eh
Thermal correction to Gibbs Free Energy 0.154362 Eh
Sum of electronic and zero-point Energies -855.123031 Eh
Sum of electronic and thermal Energies -855.109861 Eh
Sum of electronic and thermal Enthalpies -855.108916 Eh
Sum of electronic and thermal Free Energies -855.162784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2607 4.4302 0.0276 4.6061

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9341 -106.3822 -104.6879 -10.8030 0.0700 0.0597

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