GENERAL INFO

Title: 000007176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3016
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: -632.574479733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0793 3.1872 0.4814 4.4578

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4437 -84.4326 -87.3032 3.1948 -1.0271 1.2475

JOB |

Energies

Energy Value Units
SCF Done: -632.574475519 Eh
Zero-point correction 0.239761 Eh
Thermal correction to Energy 0.254398 Eh
Thermal correction to Enthalpy 0.255342 Eh
Thermal correction to Gibbs Free Energy 0.197464 Eh
Sum of electronic and zero-point Energies -632.334715 Eh
Sum of electronic and thermal Energies -632.320078 Eh
Sum of electronic and thermal Enthalpies -632.319134 Eh
Sum of electronic and thermal Free Energies -632.377012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0938 -3.1858 -0.3877 4.4577

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4504 -84.6867 -87.3530 -3.3831 1.1407 1.1725

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