GENERAL INFO

Title: 000207650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 1 O 3
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: -783.835979733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3710 -2.6140 2.1950 3.6784

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8646 -108.7918 -98.9856 -1.6246 5.2903 -2.0303

JOB |

Energies

Energy Value Units
SCF Done: -783.835987237 Eh
Zero-point correction 0.257726 Eh
Thermal correction to Energy 0.273427 Eh
Thermal correction to Enthalpy 0.274371 Eh
Thermal correction to Gibbs Free Energy 0.210567 Eh
Sum of electronic and zero-point Energies -783.578262 Eh
Sum of electronic and thermal Energies -783.562560 Eh
Sum of electronic and thermal Enthalpies -783.561616 Eh
Sum of electronic and thermal Free Energies -783.625420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3975 -2.5770 2.2217 3.6783

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1783 -108.9966 -99.0438 -0.9735 4.9570 -1.7668

Report data Creative Commons License
This HTML file Creative Commons License