GENERAL INFO

Title: 000068766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43250
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: -914.955024339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4453 3.9207 -1.1302 4.7569

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2193 -102.5912 -124.0663 -7.9482 -1.6566 -5.9010

JOB |

Energies

Energy Value Units
SCF Done: -914.954880310 Eh
Zero-point correction 0.272443 Eh
Thermal correction to Energy 0.287939 Eh
Thermal correction to Enthalpy 0.288883 Eh
Thermal correction to Gibbs Free Energy 0.228303 Eh
Sum of electronic and zero-point Energies -914.682437 Eh
Sum of electronic and thermal Energies -914.666941 Eh
Sum of electronic and thermal Enthalpies -914.665997 Eh
Sum of electronic and thermal Free Energies -914.726577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4470 4.0224 -0.6802 4.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6892 -102.0541 -125.5419 -7.4880 -1.8727 -3.0159

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