GENERAL INFO

Title: 000184721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -632.693139495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0482 1.8830 -0.0204 7.2954

Quadrupole moment

XX YY ZZ XY XZ YZ
6.6531 -66.8358 -90.9767 8.6224 -0.7727 0.2231

JOB |

Energies

Energy Value Units
SCF Done: -632.693134491 Eh
Zero-point correction 0.238926 Eh
Thermal correction to Energy 0.251829 Eh
Thermal correction to Enthalpy 0.252774 Eh
Thermal correction to Gibbs Free Energy 0.198297 Eh
Sum of electronic and zero-point Energies -632.454208 Eh
Sum of electronic and thermal Energies -632.441305 Eh
Sum of electronic and thermal Enthalpies -632.440361 Eh
Sum of electronic and thermal Free Energies -632.494838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0713 -1.7987 0.0529 7.2967

Quadrupole moment

XX YY ZZ XY XZ YZ
7.0166 -67.1847 -90.9883 7.8868 0.2467 -0.0097

Report data Creative Commons License
This HTML file Creative Commons License