GENERAL INFO

Title: 000280019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO2
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: -631.291679456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9924 0.0246 0.2004 2.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4981 -75.4713 -83.0250 -6.1453 3.7105 -1.8716

JOB |

Energies

Energy Value Units
SCF Done: -631.291670521 Eh
Zero-point correction 0.217528 Eh
Thermal correction to Energy 0.230500 Eh
Thermal correction to Enthalpy 0.231444 Eh
Thermal correction to Gibbs Free Energy 0.177342 Eh
Sum of electronic and zero-point Energies -631.074143 Eh
Sum of electronic and thermal Energies -631.061170 Eh
Sum of electronic and thermal Enthalpies -631.060226 Eh
Sum of electronic and thermal Free Energies -631.114329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9851 -0.1918 -0.1806 2.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9190 -76.6284 -83.0897 6.2024 3.5872 1.2418

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