GENERAL INFO

Title: 000296680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NO
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: -746.452900593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6626 -3.2381 -0.1941 3.6451

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8758 -98.7774 -111.8215 2.1623 0.1775 0.9004

JOB |

Energies

Energy Value Units
SCF Done: -746.452920119 Eh
Zero-point correction 0.242194 Eh
Thermal correction to Energy 0.256359 Eh
Thermal correction to Enthalpy 0.257303 Eh
Thermal correction to Gibbs Free Energy 0.198936 Eh
Sum of electronic and zero-point Energies -746.210726 Eh
Sum of electronic and thermal Energies -746.196561 Eh
Sum of electronic and thermal Enthalpies -746.195617 Eh
Sum of electronic and thermal Free Energies -746.253984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6757 3.2366 0.0367 3.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1314 -98.6805 -111.8873 2.4940 -0.0348 -0.1297

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