GENERAL INFO

Title: 000221210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129826
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: -631.333095566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2380 -5.7942 0.6617 6.6705

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7900 -82.2520 -85.3127 -4.7183 8.8276 2.8993

JOB |

Energies

Energy Value Units
SCF Done: -631.333114359 Eh
Zero-point correction 0.215318 Eh
Thermal correction to Energy 0.229763 Eh
Thermal correction to Enthalpy 0.230707 Eh
Thermal correction to Gibbs Free Energy 0.171827 Eh
Sum of electronic and zero-point Energies -631.117797 Eh
Sum of electronic and thermal Energies -631.103352 Eh
Sum of electronic and thermal Enthalpies -631.102407 Eh
Sum of electronic and thermal Free Energies -631.161288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1354 5.8802 0.3003 6.6706

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8964 -83.1062 -85.3173 -4.9942 -8.2461 -3.5789

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