GENERAL INFO

Title: 000193274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 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: -706.048460537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2368 4.4249 -0.0004 4.4312

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1023 -93.0250 -103.3743 -3.8308 0.0002 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -706.048459695 Eh
Zero-point correction 0.194865 Eh
Thermal correction to Energy 0.206550 Eh
Thermal correction to Enthalpy 0.207495 Eh
Thermal correction to Gibbs Free Energy 0.157117 Eh
Sum of electronic and zero-point Energies -705.853595 Eh
Sum of electronic and thermal Energies -705.841909 Eh
Sum of electronic and thermal Enthalpies -705.840965 Eh
Sum of electronic and thermal Free Energies -705.891342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2418 -4.4246 0.0004 4.4312

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1117 -92.9592 -103.3743 3.8537 -0.0001 -0.0018

Report data Creative Commons License
This HTML file Creative Commons License