GENERAL INFO

Title: 000123489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -632.317349108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2706 -0.1838 0.1016 2.2803

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4802 -77.0380 -90.1879 3.0877 0.2175 -8.4194

JOB |

Energies

Energy Value Units
SCF Done: -632.317357022 Eh
Zero-point correction 0.226326 Eh
Thermal correction to Energy 0.239621 Eh
Thermal correction to Enthalpy 0.240566 Eh
Thermal correction to Gibbs Free Energy 0.186520 Eh
Sum of electronic and zero-point Energies -632.091031 Eh
Sum of electronic and thermal Energies -632.077736 Eh
Sum of electronic and thermal Enthalpies -632.076791 Eh
Sum of electronic and thermal Free Energies -632.130837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2745 0.1387 -0.0740 2.2799

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2276 -72.8008 -94.3624 3.1342 -0.4196 0.1877

Report data Creative Commons License
This HTML file Creative Commons License