GENERAL INFO

Title: 000226853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143666
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: -631.325924253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7795 1.1041 1.7950 2.2469

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5522 -80.1774 -81.0054 4.7717 7.4063 -2.5517

JOB |

Energies

Energy Value Units
SCF Done: -631.325919900 Eh
Zero-point correction 0.217176 Eh
Thermal correction to Energy 0.230434 Eh
Thermal correction to Enthalpy 0.231378 Eh
Thermal correction to Gibbs Free Energy 0.176617 Eh
Sum of electronic and zero-point Energies -631.108744 Eh
Sum of electronic and thermal Energies -631.095486 Eh
Sum of electronic and thermal Enthalpies -631.094542 Eh
Sum of electronic and thermal Free Energies -631.149303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7967 1.0353 -1.8280 2.2468

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7317 -79.7127 -81.6303 -4.4926 6.9885 2.4371

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