GENERAL INFO

Title: 000275327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192031
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: -631.295293020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2853 -1.2154 1.5633 3.8360

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7128 -78.0306 -81.5163 5.7183 -9.2090 5.3266

JOB |

Energies

Energy Value Units
SCF Done: -631.295286157 Eh
Zero-point correction 0.214524 Eh
Thermal correction to Energy 0.228983 Eh
Thermal correction to Enthalpy 0.229927 Eh
Thermal correction to Gibbs Free Energy 0.169641 Eh
Sum of electronic and zero-point Energies -631.080762 Eh
Sum of electronic and thermal Energies -631.066303 Eh
Sum of electronic and thermal Enthalpies -631.065359 Eh
Sum of electronic and thermal Free Energies -631.125645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5707 -0.2766 1.3731 3.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9430 -74.2657 -81.8114 1.2074 -8.9265 0.9346

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