GENERAL INFO

Title: 000254803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157046
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: -631.372660651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2284 -6.1001 -0.0014 6.4944

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8013 -86.7608 -76.2045 18.5222 -0.0571 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -631.372666664 Eh
Zero-point correction 0.216420 Eh
Thermal correction to Energy 0.229880 Eh
Thermal correction to Enthalpy 0.230824 Eh
Thermal correction to Gibbs Free Energy 0.171592 Eh
Sum of electronic and zero-point Energies -631.156247 Eh
Sum of electronic and thermal Energies -631.142786 Eh
Sum of electronic and thermal Enthalpies -631.141842 Eh
Sum of electronic and thermal Free Energies -631.201074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1649 6.1223 0.0799 6.4943

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7703 -87.4492 -76.2074 -17.7001 -0.1894 -0.1909

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