GENERAL INFO

Title: 000264171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11NO3
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: -895.619654268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3869 -0.7793 0.2269 0.8992

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2873 -107.2247 -119.1730 7.3929 -2.5630 -4.1497

JOB |

Energies

Energy Value Units
SCF Done: -895.619653723 Eh
Zero-point correction 0.230580 Eh
Thermal correction to Energy 0.246336 Eh
Thermal correction to Enthalpy 0.247281 Eh
Thermal correction to Gibbs Free Energy 0.186254 Eh
Sum of electronic and zero-point Energies -895.389073 Eh
Sum of electronic and thermal Energies -895.373317 Eh
Sum of electronic and thermal Enthalpies -895.372373 Eh
Sum of electronic and thermal Free Energies -895.433400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2477 0.8647 0.0040 0.8995

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2760 -107.8667 -120.4736 -4.1986 0.0274 0.0116

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