GENERAL INFO

Title: 000297002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189310
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: -896.672168596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0787 -3.0418 3.7100 5.2286

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9121 -123.0970 -120.9080 -7.6727 0.0665 5.4404

JOB |

Energies

Energy Value Units
SCF Done: -896.672168488 Eh
Zero-point correction 0.249894 Eh
Thermal correction to Energy 0.267104 Eh
Thermal correction to Enthalpy 0.268048 Eh
Thermal correction to Gibbs Free Energy 0.200664 Eh
Sum of electronic and zero-point Energies -896.422274 Eh
Sum of electronic and thermal Energies -896.405065 Eh
Sum of electronic and thermal Enthalpies -896.404121 Eh
Sum of electronic and thermal Free Energies -896.471504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1169 -3.8360 2.8535 5.2286

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0173 -123.3312 -118.3306 -7.4362 -2.2730 3.5615

Report data Creative Commons License
This HTML file Creative Commons License