GENERAL INFO

Title: 000141099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -781.320911970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4629 4.6581 -0.0430 7.1793

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5554 -97.9789 -93.0793 17.3374 -0.1821 0.0244

JOB |

Energies

Energy Value Units
SCF Done: -781.320911626 Eh
Zero-point correction 0.211072 Eh
Thermal correction to Energy 0.224444 Eh
Thermal correction to Enthalpy 0.225388 Eh
Thermal correction to Gibbs Free Energy 0.169370 Eh
Sum of electronic and zero-point Energies -781.109839 Eh
Sum of electronic and thermal Energies -781.096468 Eh
Sum of electronic and thermal Enthalpies -781.095524 Eh
Sum of electronic and thermal Free Energies -781.151541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4513 4.6718 0.0132 7.1793

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0507 -97.9782 -93.0795 17.1394 0.0387 -0.0394

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