GENERAL INFO

Title: 000054539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 1 O 2
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: -821.593048908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4706 -2.9834 0.0619 7.1256

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6398 -99.6138 -114.1155 13.9447 -0.1348 0.0588

JOB |

Energies

Energy Value Units
SCF Done: -821.593029829 Eh
Zero-point correction 0.247080 Eh
Thermal correction to Energy 0.262909 Eh
Thermal correction to Enthalpy 0.263853 Eh
Thermal correction to Gibbs Free Energy 0.203390 Eh
Sum of electronic and zero-point Energies -821.345950 Eh
Sum of electronic and thermal Energies -821.330121 Eh
Sum of electronic and thermal Enthalpies -821.329177 Eh
Sum of electronic and thermal Free Energies -821.389639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5134 -2.8895 0.0033 7.1256

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2543 -98.9033 -114.1135 13.3306 0.0063 0.0068

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