GENERAL INFO

Title: 000181515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106106
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: -781.439382962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7880 -0.8114 -3.7318 4.2169

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0850 -103.7882 -93.9262 6.9242 6.7168 2.9490

JOB |

Energies

Energy Value Units
SCF Done: -781.439409524 Eh
Zero-point correction 0.212107 Eh
Thermal correction to Energy 0.226476 Eh
Thermal correction to Enthalpy 0.227420 Eh
Thermal correction to Gibbs Free Energy 0.170202 Eh
Sum of electronic and zero-point Energies -781.227302 Eh
Sum of electronic and thermal Energies -781.212934 Eh
Sum of electronic and thermal Enthalpies -781.211989 Eh
Sum of electronic and thermal Free Energies -781.269208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4929 3.9436 0.0168 4.2167

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5826 -91.8898 -105.2501 10.3451 -0.0221 -0.0167

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