GENERAL INFO

Title: 000264156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163311
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: -669.401200823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2518 0.5896 0.8328 2.4722

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7028 -85.5372 -91.4381 -7.6287 -5.2686 2.3507

JOB |

Energies

Energy Value Units
SCF Done: -669.401241393 Eh
Zero-point correction 0.225064 Eh
Thermal correction to Energy 0.238558 Eh
Thermal correction to Enthalpy 0.239502 Eh
Thermal correction to Gibbs Free Energy 0.184338 Eh
Sum of electronic and zero-point Energies -669.176178 Eh
Sum of electronic and thermal Energies -669.162684 Eh
Sum of electronic and thermal Enthalpies -669.161739 Eh
Sum of electronic and thermal Free Energies -669.216903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1743 1.0828 0.4605 2.4722

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2010 -83.3763 -91.7264 -11.3695 -1.8533 -0.9613

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