GENERAL INFO

Title: 000057332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 N 1 O 1
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: -784.569924138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6211 0.9868 0.0039 4.7253

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1034 -93.9011 -118.5302 -9.0125 -0.0426 0.0097

JOB |

Energies

Energy Value Units
SCF Done: -784.569920301 Eh
Zero-point correction 0.250793 Eh
Thermal correction to Energy 0.264611 Eh
Thermal correction to Enthalpy 0.265555 Eh
Thermal correction to Gibbs Free Energy 0.211090 Eh
Sum of electronic and zero-point Energies -784.319127 Eh
Sum of electronic and thermal Energies -784.305310 Eh
Sum of electronic and thermal Enthalpies -784.304365 Eh
Sum of electronic and thermal Free Energies -784.358830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6129 -1.0242 0.0031 4.7252

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6446 -93.8713 -118.5302 -8.7426 0.0357 -0.0048

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