GENERAL INFO

Title: 000228488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142295
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: -858.663659740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3668 -0.4999 1.2049 1.3550

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6776 -101.3754 -111.5795 2.0525 1.5850 1.4086

JOB |

Energies

Energy Value Units
SCF Done: -858.663668661 Eh
Zero-point correction 0.243308 Eh
Thermal correction to Energy 0.260391 Eh
Thermal correction to Enthalpy 0.261335 Eh
Thermal correction to Gibbs Free Energy 0.193575 Eh
Sum of electronic and zero-point Energies -858.420360 Eh
Sum of electronic and thermal Energies -858.403278 Eh
Sum of electronic and thermal Enthalpies -858.402334 Eh
Sum of electronic and thermal Free Energies -858.470094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3932 -0.6868 1.1000 1.3551

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6884 -102.0244 -110.9644 2.0305 1.4461 2.9794

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