GENERAL INFO

Title: 000227132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143450
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: -631.340582908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3938 -4.8389 2.8069 7.1133

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0639 -80.9345 -88.1556 -7.3395 12.2737 2.9284

JOB |

Energies

Energy Value Units
SCF Done: -631.340596791 Eh
Zero-point correction 0.216321 Eh
Thermal correction to Energy 0.230434 Eh
Thermal correction to Enthalpy 0.231379 Eh
Thermal correction to Gibbs Free Energy 0.174649 Eh
Sum of electronic and zero-point Energies -631.124276 Eh
Sum of electronic and thermal Energies -631.110162 Eh
Sum of electronic and thermal Enthalpies -631.109218 Eh
Sum of electronic and thermal Free Energies -631.165947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6715 5.1318 1.5608 7.1130

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6395 -80.1777 -87.6816 -10.0164 -9.0891 -5.1337

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