GENERAL INFO

Title: 000294652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186069
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: -631.389179806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6203 -0.6822 -0.2027 3.6896

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7304 -74.8643 -84.7604 6.7554 0.0460 0.1342

JOB |

Energies

Energy Value Units
SCF Done: -631.389209842 Eh
Zero-point correction 0.217000 Eh
Thermal correction to Energy 0.230004 Eh
Thermal correction to Enthalpy 0.230948 Eh
Thermal correction to Gibbs Free Energy 0.177088 Eh
Sum of electronic and zero-point Energies -631.172210 Eh
Sum of electronic and thermal Energies -631.159206 Eh
Sum of electronic and thermal Enthalpies -631.158262 Eh
Sum of electronic and thermal Free Energies -631.212122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6117 0.7530 0.0112 3.6894

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0379 -74.4079 -84.7780 -6.9762 -0.0090 -0.0056

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