GENERAL INFO

Title: 000148251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80347
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: -894.548614375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1387 1.7073 -0.2706 4.4852

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7315 -109.3730 -103.8755 22.1735 3.2916 -2.2995

JOB |

Energies

Energy Value Units
SCF Done: -894.548520448 Eh
Zero-point correction 0.221448 Eh
Thermal correction to Energy 0.237398 Eh
Thermal correction to Enthalpy 0.238342 Eh
Thermal correction to Gibbs Free Energy 0.174678 Eh
Sum of electronic and zero-point Energies -894.327072 Eh
Sum of electronic and thermal Energies -894.311122 Eh
Sum of electronic and thermal Enthalpies -894.310178 Eh
Sum of electronic and thermal Free Energies -894.373842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1073 -1.8025 -0.0366 4.4856

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0156 -109.6138 -104.5812 21.6669 -5.3096 2.9452

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