GENERAL INFO

Title: 000290345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NO3
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: -896.674307455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6808 -5.5900 0.2396 7.2949

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6268 -132.1839 -116.9320 -13.8341 0.6563 0.7199

JOB |

Energies

Energy Value Units
SCF Done: -896.674395038 Eh
Zero-point correction 0.252267 Eh
Thermal correction to Energy 0.267105 Eh
Thermal correction to Enthalpy 0.268049 Eh
Thermal correction to Gibbs Free Energy 0.210686 Eh
Sum of electronic and zero-point Energies -896.422128 Eh
Sum of electronic and thermal Energies -896.407290 Eh
Sum of electronic and thermal Enthalpies -896.406346 Eh
Sum of electronic and thermal Free Energies -896.463709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4587 4.8039 -0.5737 7.2941

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0703 -127.5484 -117.0911 16.2881 -1.9037 1.4576

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