GENERAL INFO

Title: 000228845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142046
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: -631.345052794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1107 -1.0110 -1.6719 2.2475

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1401 -77.8527 -86.8828 2.3634 -2.9335 -4.9609

JOB |

Energies

Energy Value Units
SCF Done: -631.345016976 Eh
Zero-point correction 0.216460 Eh
Thermal correction to Energy 0.230153 Eh
Thermal correction to Enthalpy 0.231097 Eh
Thermal correction to Gibbs Free Energy 0.176362 Eh
Sum of electronic and zero-point Energies -631.128557 Eh
Sum of electronic and thermal Energies -631.114864 Eh
Sum of electronic and thermal Enthalpies -631.113920 Eh
Sum of electronic and thermal Free Energies -631.168655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1279 1.7362 0.8736 2.2471

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9449 -84.5851 -80.4180 -0.7077 3.3553 -6.2352

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