GENERAL INFO

Title: 000209702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122761
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: -914.968691021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6369 0.3674 -0.0377 2.6626

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0406 -119.2002 -128.5052 4.2463 -1.1385 -0.4397

JOB |

Energies

Energy Value Units
SCF Done: -914.968689972 Eh
Zero-point correction 0.269565 Eh
Thermal correction to Energy 0.287195 Eh
Thermal correction to Enthalpy 0.288139 Eh
Thermal correction to Gibbs Free Energy 0.222046 Eh
Sum of electronic and zero-point Energies -914.699125 Eh
Sum of electronic and thermal Energies -914.681495 Eh
Sum of electronic and thermal Enthalpies -914.680551 Eh
Sum of electronic and thermal Free Energies -914.746644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6364 0.3726 0.0085 2.6626

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6917 -119.1570 -128.5384 4.3648 -0.0820 0.0048

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