GENERAL INFO

Title: 000286298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO3
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: -858.765112383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7275 -1.9499 2.2078 4.0145

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6454 -103.3577 -111.6154 -2.4770 -2.9339 -6.7260

JOB |

Energies

Energy Value Units
SCF Done: -858.765093019 Eh
Zero-point correction 0.245574 Eh
Thermal correction to Energy 0.261341 Eh
Thermal correction to Enthalpy 0.262286 Eh
Thermal correction to Gibbs Free Energy 0.200724 Eh
Sum of electronic and zero-point Energies -858.519519 Eh
Sum of electronic and thermal Energies -858.503752 Eh
Sum of electronic and thermal Enthalpies -858.502807 Eh
Sum of electronic and thermal Free Energies -858.564369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7733 2.8458 -0.5694 4.0142

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0864 -100.0196 -115.6693 0.5030 2.0191 2.0613

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