GENERAL INFO

Title: 000249938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152931
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: -896.793374627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3597 -2.2960 -0.0020 2.6684

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3312 -119.0517 -113.4860 0.8071 0.0106 -0.0162

JOB |

Energies

Energy Value Units
SCF Done: -896.793374458 Eh
Zero-point correction 0.250394 Eh
Thermal correction to Energy 0.267091 Eh
Thermal correction to Enthalpy 0.268036 Eh
Thermal correction to Gibbs Free Energy 0.203553 Eh
Sum of electronic and zero-point Energies -896.542980 Eh
Sum of electronic and thermal Energies -896.526283 Eh
Sum of electronic and thermal Enthalpies -896.525339 Eh
Sum of electronic and thermal Free Energies -896.589822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3585 2.2967 -0.0026 2.6684

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8566 -119.0087 -113.4860 0.3836 -0.0119 0.0181

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