GENERAL INFO

Title: 000271408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172077
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: -669.407963659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0462 -1.2098 -0.1403 5.1911

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9077 -86.2814 -88.9926 9.9184 1.2900 0.3892

JOB |

Energies

Energy Value Units
SCF Done: -669.407986255 Eh
Zero-point correction 0.220412 Eh
Thermal correction to Energy 0.235488 Eh
Thermal correction to Enthalpy 0.236432 Eh
Thermal correction to Gibbs Free Energy 0.177957 Eh
Sum of electronic and zero-point Energies -669.187574 Eh
Sum of electronic and thermal Energies -669.172498 Eh
Sum of electronic and thermal Enthalpies -669.171554 Eh
Sum of electronic and thermal Free Energies -669.230029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0515 -1.1944 -0.0029 5.1908

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4135 -86.3094 -89.0468 -9.8086 0.0024 -0.0352

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