GENERAL INFO

Title: 000237986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11NO2
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: -820.460553110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2260 3.5425 -2.0965 5.2299

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9548 -107.6317 -103.4012 -18.5562 -2.4602 9.8056

JOB |

Energies

Energy Value Units
SCF Done: -820.460536358 Eh
Zero-point correction 0.227313 Eh
Thermal correction to Energy 0.241398 Eh
Thermal correction to Enthalpy 0.242342 Eh
Thermal correction to Gibbs Free Energy 0.185230 Eh
Sum of electronic and zero-point Energies -820.233223 Eh
Sum of electronic and thermal Energies -820.219139 Eh
Sum of electronic and thermal Enthalpies -820.218194 Eh
Sum of electronic and thermal Free Energies -820.275306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1681 3.3987 -2.4015 5.2302

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0532 -106.4453 -105.4410 -18.6823 -0.8518 9.9448

Report data Creative Commons License
This HTML file Creative Commons License