GENERAL INFO

Title: 000063634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 N 2 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: -914.997703185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9135 2.8775 -1.3407 3.3033

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0539 -119.7777 -129.4945 -3.0957 3.8285 1.2376

JOB |

Energies

Energy Value Units
SCF Done: -914.997697060 Eh
Zero-point correction 0.270461 Eh
Thermal correction to Energy 0.287612 Eh
Thermal correction to Enthalpy 0.288556 Eh
Thermal correction to Gibbs Free Energy 0.222463 Eh
Sum of electronic and zero-point Energies -914.727236 Eh
Sum of electronic and thermal Energies -914.710085 Eh
Sum of electronic and thermal Enthalpies -914.709141 Eh
Sum of electronic and thermal Free Energies -914.775234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9139 2.2630 -2.2264 3.3035

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1649 -120.0038 -129.1887 -1.3930 4.8058 -2.0692

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