GENERAL INFO

Title: 000077713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 O 2
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: -632.564870525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9183 -1.6977 0.6888 2.0494

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0570 -89.0929 -79.4907 -6.2719 3.5892 3.9986

JOB |

Energies

Energy Value Units
SCF Done: -632.564821963 Eh
Zero-point correction 0.238743 Eh
Thermal correction to Energy 0.252888 Eh
Thermal correction to Enthalpy 0.253832 Eh
Thermal correction to Gibbs Free Energy 0.196646 Eh
Sum of electronic and zero-point Energies -632.326079 Eh
Sum of electronic and thermal Energies -632.311934 Eh
Sum of electronic and thermal Enthalpies -632.310990 Eh
Sum of electronic and thermal Free Energies -632.368176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9169 -1.6198 0.8571 2.0491

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1189 -87.9996 -80.3324 -5.8929 4.2485 4.7806

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