GENERAL INFO

Title: 000284098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13NO3
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: -1010.87472574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2212 1.6384 1.8373 5.7724

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0569 -132.5559 -128.1648 10.0889 19.7418 -1.4841

JOB |

Energies

Energy Value Units
SCF Done: -1010.87472536 Eh
Zero-point correction 0.268555 Eh
Thermal correction to Energy 0.286934 Eh
Thermal correction to Enthalpy 0.287878 Eh
Thermal correction to Gibbs Free Energy 0.219753 Eh
Sum of electronic and zero-point Energies -1010.606171 Eh
Sum of electronic and thermal Energies -1010.587792 Eh
Sum of electronic and thermal Enthalpies -1010.586848 Eh
Sum of electronic and thermal Free Energies -1010.654972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2439 -2.3272 0.6381 5.7724

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9252 -130.0817 -130.8341 -22.5656 1.7696 3.1745

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