GENERAL INFO

Title: 000238350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO2
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: -745.501723308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0816 -1.2957 2.1553 2.7375

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0540 -98.5371 -104.6290 -3.2692 -2.9633 -3.1805

JOB |

Energies

Energy Value Units
SCF Done: -745.501625955 Eh
Zero-point correction 0.235235 Eh
Thermal correction to Energy 0.250119 Eh
Thermal correction to Enthalpy 0.251063 Eh
Thermal correction to Gibbs Free Energy 0.191200 Eh
Sum of electronic and zero-point Energies -745.266391 Eh
Sum of electronic and thermal Energies -745.251507 Eh
Sum of electronic and thermal Enthalpies -745.250563 Eh
Sum of electronic and thermal Free Energies -745.310426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2921 -1.8317 1.5712 2.7374

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6828 -104.3742 -97.5966 -5.5843 -0.9458 -2.5633

Report data Creative Commons License
This HTML file Creative Commons License