GENERAL INFO

Title: 000129033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 N 1 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: -860.618507509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0305 3.1313 0.0000 4.3576

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1470 -102.5751 -111.5640 -12.5834 -0.0056 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -860.618472399 Eh
Zero-point correction 0.259869 Eh
Thermal correction to Energy 0.274573 Eh
Thermal correction to Enthalpy 0.275518 Eh
Thermal correction to Gibbs Free Energy 0.217092 Eh
Sum of electronic and zero-point Energies -860.358604 Eh
Sum of electronic and thermal Energies -860.343899 Eh
Sum of electronic and thermal Enthalpies -860.342955 Eh
Sum of electronic and thermal Free Energies -860.401380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4063 -3.6334 0.0000 4.3579

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6705 -107.9477 -111.5629 16.2718 0.0056 -0.0017

Report data Creative Commons License
This HTML file Creative Commons License