GENERAL INFO

Title: 000279557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175331
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: -781.446235543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9502 4.4550 -0.2297 4.5610

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5059 -112.3929 -99.3857 5.3315 -0.3425 0.6904

JOB |

Energies

Energy Value Units
SCF Done: -781.446261474 Eh
Zero-point correction 0.211628 Eh
Thermal correction to Energy 0.225627 Eh
Thermal correction to Enthalpy 0.226571 Eh
Thermal correction to Gibbs Free Energy 0.170272 Eh
Sum of electronic and zero-point Energies -781.234633 Eh
Sum of electronic and thermal Energies -781.220634 Eh
Sum of electronic and thermal Enthalpies -781.219690 Eh
Sum of electronic and thermal Free Energies -781.275990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9061 -4.4700 0.0161 4.5610

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0910 -112.2545 -99.3496 -4.1592 -0.0687 -0.0026

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