GENERAL INFO

Title: 000282706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO2
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: -707.481559985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3621 -0.1408 -0.0005 2.3663

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5910 -88.5226 -95.8217 7.7344 0.0005 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -707.481539343 Eh
Zero-point correction 0.228811 Eh
Thermal correction to Energy 0.243479 Eh
Thermal correction to Enthalpy 0.244423 Eh
Thermal correction to Gibbs Free Energy 0.186067 Eh
Sum of electronic and zero-point Energies -707.252729 Eh
Sum of electronic and thermal Energies -707.238060 Eh
Sum of electronic and thermal Enthalpies -707.237116 Eh
Sum of electronic and thermal Free Energies -707.295472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3518 -0.2632 0.0005 2.3665

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2692 -89.2890 -95.8220 -6.8673 0.0009 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License