GENERAL INFO

Title: 000287753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2O2
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: -914.967931687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8531 -8.8384 -1.9195 10.7732

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1012 -123.9146 -128.6123 -11.6718 -2.0642 -0.0159

JOB |

Energies

Energy Value Units
SCF Done: -914.967926430 Eh
Zero-point correction 0.269205 Eh
Thermal correction to Energy 0.286924 Eh
Thermal correction to Enthalpy 0.287868 Eh
Thermal correction to Gibbs Free Energy 0.221545 Eh
Sum of electronic and zero-point Energies -914.698721 Eh
Sum of electronic and thermal Energies -914.681003 Eh
Sum of electronic and thermal Enthalpies -914.680058 Eh
Sum of electronic and thermal Free Energies -914.746381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9403 -8.9869 -0.0426 10.7728

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6424 -124.0618 -128.4196 -13.2002 -0.3398 -0.2650

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