GENERAL INFO

Title: 000160692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 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: -821.660837098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8825 2.0300 -0.9936 2.4263

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2583 -113.2719 -114.2509 5.2438 0.8432 -7.5798

JOB |

Energies

Energy Value Units
SCF Done: -821.660838484 Eh
Zero-point correction 0.248504 Eh
Thermal correction to Energy 0.263797 Eh
Thermal correction to Enthalpy 0.264742 Eh
Thermal correction to Gibbs Free Energy 0.204074 Eh
Sum of electronic and zero-point Energies -821.412334 Eh
Sum of electronic and thermal Energies -821.397041 Eh
Sum of electronic and thermal Enthalpies -821.396097 Eh
Sum of electronic and thermal Free Energies -821.456764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9992 -1.9963 -0.9499 2.4261

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9629 -112.0377 -114.6068 6.0389 -1.6167 7.4533

Report data Creative Commons License
This HTML file Creative Commons License