GENERAL INFO

Title: 000295654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NO2
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: -669.432982020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5508 -4.6543 -0.0956 5.3084

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8540 -79.4507 -91.0916 2.3646 1.7694 3.0639

JOB |

Energies

Energy Value Units
SCF Done: -669.432944283 Eh
Zero-point correction 0.225502 Eh
Thermal correction to Energy 0.238876 Eh
Thermal correction to Enthalpy 0.239820 Eh
Thermal correction to Gibbs Free Energy 0.185608 Eh
Sum of electronic and zero-point Energies -669.207443 Eh
Sum of electronic and thermal Energies -669.194068 Eh
Sum of electronic and thermal Enthalpies -669.193124 Eh
Sum of electronic and thermal Free Energies -669.247336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3249 4.7447 -0.5108 5.3083

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3504 -78.6481 -91.4937 -2.6663 0.7131 1.3124

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