GENERAL INFO

Title: 000023326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -670.381924927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2550 1.1248 -0.7959 2.6427

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8350 -77.1631 -99.8731 1.1140 1.9253 -2.5901

JOB |

Energies

Energy Value Units
SCF Done: -670.381908345 Eh
Zero-point correction 0.232508 Eh
Thermal correction to Energy 0.246026 Eh
Thermal correction to Enthalpy 0.246971 Eh
Thermal correction to Gibbs Free Energy 0.192881 Eh
Sum of electronic and zero-point Energies -670.149401 Eh
Sum of electronic and thermal Energies -670.135882 Eh
Sum of electronic and thermal Enthalpies -670.134938 Eh
Sum of electronic and thermal Free Energies -670.189027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2377 1.1995 0.7337 2.6428

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6134 -76.9995 -100.1737 -1.2613 1.8298 1.0684

Report data Creative Commons License
This HTML file Creative Commons License