GENERAL INFO

Title: 000158899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -894.669429780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3681 2.9233 -0.2436 3.7700

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3870 -104.9938 -114.7372 -4.6056 0.1246 -0.5777

JOB |

Energies

Energy Value Units
SCF Done: -894.669445462 Eh
Zero-point correction 0.222505 Eh
Thermal correction to Energy 0.238430 Eh
Thermal correction to Enthalpy 0.239374 Eh
Thermal correction to Gibbs Free Energy 0.177994 Eh
Sum of electronic and zero-point Energies -894.446940 Eh
Sum of electronic and thermal Energies -894.431016 Eh
Sum of electronic and thermal Enthalpies -894.430072 Eh
Sum of electronic and thermal Free Energies -894.491452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3182 2.9727 0.0189 3.7698

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5144 -105.2444 -114.7669 -4.2784 0.1097 0.2388

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