GENERAL INFO

Title: 000231766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11NO2
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: -706.291720003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7237 -4.4868 -0.2745 4.5531

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9541 -83.8396 -98.8105 -4.2540 0.6933 -1.3766

JOB |

Energies

Energy Value Units
SCF Done: -706.291717988 Eh
Zero-point correction 0.208531 Eh
Thermal correction to Energy 0.221828 Eh
Thermal correction to Enthalpy 0.222772 Eh
Thermal correction to Gibbs Free Energy 0.167528 Eh
Sum of electronic and zero-point Energies -706.083187 Eh
Sum of electronic and thermal Energies -706.069890 Eh
Sum of electronic and thermal Enthalpies -706.068946 Eh
Sum of electronic and thermal Free Energies -706.124190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6494 4.4901 -0.3841 4.5531

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1218 -83.8062 -98.8840 -4.3678 -0.3159 1.0599

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