GENERAL INFO

Title: 000187466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -784.450329758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4252 3.6187 -0.8066 4.4303

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5724 -99.5696 -112.4934 -0.6135 4.3456 0.0177

JOB |

Energies

Energy Value Units
SCF Done: -784.450326484 Eh
Zero-point correction 0.250383 Eh
Thermal correction to Energy 0.264160 Eh
Thermal correction to Enthalpy 0.265104 Eh
Thermal correction to Gibbs Free Energy 0.210149 Eh
Sum of electronic and zero-point Energies -784.199943 Eh
Sum of electronic and thermal Energies -784.186167 Eh
Sum of electronic and thermal Enthalpies -784.185223 Eh
Sum of electronic and thermal Free Energies -784.240178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3741 -3.6625 0.7595 4.4302

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1225 -99.9017 -112.4923 0.7099 -4.2630 0.2720

Report data Creative Commons License
This HTML file Creative Commons License