GENERAL INFO

Title: 000147533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 N 1 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: -820.365538467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1441 -1.9856 -0.0016 6.4570

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9965 -104.1262 -105.6969 9.5008 0.0047 -0.0132

JOB |

Energies

Energy Value Units
SCF Done: -820.365527075 Eh
Zero-point correction 0.225205 Eh
Thermal correction to Energy 0.238095 Eh
Thermal correction to Enthalpy 0.239039 Eh
Thermal correction to Gibbs Free Energy 0.185249 Eh
Sum of electronic and zero-point Energies -820.140322 Eh
Sum of electronic and thermal Energies -820.127432 Eh
Sum of electronic and thermal Enthalpies -820.126488 Eh
Sum of electronic and thermal Free Energies -820.180278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2007 1.8004 0.0016 6.4568

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7848 -103.5114 -105.6966 -8.7321 -0.0045 -0.0128

Report data Creative Commons License
This HTML file Creative Commons License