GENERAL INFO

Title: 000221216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11NO3
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: -781.442096418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1119 -0.0339 3.2141 4.4738

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0703 -103.2398 -99.0507 -1.5381 -8.1687 -3.1630

JOB |

Energies

Energy Value Units
SCF Done: -781.442109807 Eh
Zero-point correction 0.211852 Eh
Thermal correction to Energy 0.225967 Eh
Thermal correction to Enthalpy 0.226912 Eh
Thermal correction to Gibbs Free Energy 0.169567 Eh
Sum of electronic and zero-point Energies -781.230258 Eh
Sum of electronic and thermal Energies -781.216142 Eh
Sum of electronic and thermal Enthalpies -781.215198 Eh
Sum of electronic and thermal Free Energies -781.272543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0332 -3.2845 -0.1610 4.4738

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0438 -97.2167 -103.7030 -9.1912 -1.6984 -3.1629

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