GENERAL INFO

Title: 000140581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 N 2 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: -723.183300431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 5.5741 -0.0001 5.5741

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9265 -109.2022 -84.2906 -0.0025 -0.0304 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -723.183300431 Eh
Zero-point correction 0.201799 Eh
Thermal correction to Energy 0.213304 Eh
Thermal correction to Enthalpy 0.214248 Eh
Thermal correction to Gibbs Free Energy 0.163185 Eh
Sum of electronic and zero-point Energies -722.981502 Eh
Sum of electronic and thermal Energies -722.969996 Eh
Sum of electronic and thermal Enthalpies -722.969052 Eh
Sum of electronic and thermal Free Energies -723.020115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -5.5741 0.0015 5.5741

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9264 -109.1859 -84.2906 -0.0001 0.0360 0.0075

Report data Creative Commons License
This HTML file Creative Commons License