GENERAL INFO

Title: 000151618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 1 O 3
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: -896.798989523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4758 -1.8173 1.0806 4.0684

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7102 -119.9076 -121.4673 3.0787 5.0621 0.6815

JOB |

Energies

Energy Value Units
SCF Done: -896.798922643 Eh
Zero-point correction 0.252981 Eh
Thermal correction to Energy 0.269457 Eh
Thermal correction to Enthalpy 0.270401 Eh
Thermal correction to Gibbs Free Energy 0.209221 Eh
Sum of electronic and zero-point Energies -896.545941 Eh
Sum of electronic and thermal Energies -896.529466 Eh
Sum of electronic and thermal Enthalpies -896.528522 Eh
Sum of electronic and thermal Free Energies -896.589701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5553 -1.5017 -1.2878 4.0687

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4847 -119.3050 -121.0538 -7.0836 6.4394 -1.2028

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