GENERAL INFO

Title: 000143353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 N 2 O 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -911.905612178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4470 -0.3993 -0.1348 12.4542

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4233 -92.0411 -111.9560 2.1946 0.3517 0.7912

JOB |

Energies

Energy Value Units
SCF Done: -911.905608239 Eh
Zero-point correction 0.229815 Eh
Thermal correction to Energy 0.245600 Eh
Thermal correction to Enthalpy 0.246544 Eh
Thermal correction to Gibbs Free Energy 0.185449 Eh
Sum of electronic and zero-point Energies -911.675793 Eh
Sum of electronic and thermal Energies -911.660008 Eh
Sum of electronic and thermal Enthalpies -911.659064 Eh
Sum of electronic and thermal Free Energies -911.720159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7408 -0.6229 0.1079 12.7564

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9032 -91.9427 -111.9874 -2.7119 0.2433 -0.0861

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