GENERAL INFO

Title: 000288936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183729
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: -631.316545240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7862 -0.0082 -2.2150 2.3504

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9524 -77.2733 -83.6381 5.5624 -3.7636 -3.5427

JOB |

Energies

Energy Value Units
SCF Done: -631.316555227 Eh
Zero-point correction 0.218136 Eh
Thermal correction to Energy 0.230914 Eh
Thermal correction to Enthalpy 0.231858 Eh
Thermal correction to Gibbs Free Energy 0.176814 Eh
Sum of electronic and zero-point Energies -631.098419 Eh
Sum of electronic and thermal Energies -631.085641 Eh
Sum of electronic and thermal Enthalpies -631.084697 Eh
Sum of electronic and thermal Free Energies -631.139741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5038 -1.2313 1.9377 2.3504

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2981 -75.9611 -84.6195 -6.7728 1.3170 0.5962

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