GENERAL INFO

Title: 000273518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13NO3
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: -934.847300640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2415 0.6010 -1.7858 5.5698

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3672 -106.3564 -117.6103 -2.5795 2.8183 -0.0143

JOB |

Energies

Energy Value Units
SCF Done: -934.847245611 Eh
Zero-point correction 0.257555 Eh
Thermal correction to Energy 0.274967 Eh
Thermal correction to Enthalpy 0.275911 Eh
Thermal correction to Gibbs Free Energy 0.207857 Eh
Sum of electronic and zero-point Energies -934.589690 Eh
Sum of electronic and thermal Energies -934.572278 Eh
Sum of electronic and thermal Enthalpies -934.571334 Eh
Sum of electronic and thermal Free Energies -934.639389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3738 0.0223 -1.4649 5.5699

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4998 -106.1144 -117.0893 -0.6699 -2.0210 0.9686

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