GENERAL INFO

Title: 000158326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 N 2 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: -839.857794010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2516 -2.9974 -0.0003 6.0468

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9564 -95.7329 -122.7269 15.8166 -0.0033 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -839.857811628 Eh
Zero-point correction 0.265986 Eh
Thermal correction to Energy 0.281730 Eh
Thermal correction to Enthalpy 0.282674 Eh
Thermal correction to Gibbs Free Energy 0.223117 Eh
Sum of electronic and zero-point Energies -839.591826 Eh
Sum of electronic and thermal Energies -839.576082 Eh
Sum of electronic and thermal Enthalpies -839.575138 Eh
Sum of electronic and thermal Free Energies -839.634695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1433 3.1792 -0.0003 6.0465

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0205 -96.7107 -122.7270 16.3875 0.0039 0.0017

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