GENERAL INFO

Title: 000241787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NO2
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: -744.297715350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7208 -1.0441 3.2969 3.5326

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9701 -101.6030 -91.8758 9.0591 -5.8380 -3.6741

JOB |

Energies

Energy Value Units
SCF Done: -744.297699066 Eh
Zero-point correction 0.211957 Eh
Thermal correction to Energy 0.226300 Eh
Thermal correction to Enthalpy 0.227244 Eh
Thermal correction to Gibbs Free Energy 0.168370 Eh
Sum of electronic and zero-point Energies -744.085742 Eh
Sum of electronic and thermal Energies -744.071399 Eh
Sum of electronic and thermal Enthalpies -744.070455 Eh
Sum of electronic and thermal Free Energies -744.129329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9359 3.4053 -0.0854 3.5326

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0911 -89.3722 -103.9306 10.1814 -0.8866 1.4306

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