GENERAL INFO

Title: 000043422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29270
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: -896.794499225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7038 1.6493 -1.4451 2.3030

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1473 -102.7416 -122.3347 -2.9311 -1.4462 -0.0429

JOB |

Energies

Energy Value Units
SCF Done: -896.794503714 Eh
Zero-point correction 0.251257 Eh
Thermal correction to Energy 0.268029 Eh
Thermal correction to Enthalpy 0.268973 Eh
Thermal correction to Gibbs Free Energy 0.205013 Eh
Sum of electronic and zero-point Energies -896.543246 Eh
Sum of electronic and thermal Energies -896.526474 Eh
Sum of electronic and thermal Enthalpies -896.525530 Eh
Sum of electronic and thermal Free Energies -896.589491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8017 -1.6189 1.4286 2.3031

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6930 -102.6901 -122.3565 3.7698 1.4168 0.4508

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