GENERAL INFO

Title: 000067114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 O 1
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: -557.391889851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7414 1.3866 0.4264 7.8761

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0826 -71.1200 -80.7239 -7.9576 -2.3369 3.1606

JOB |

Energies

Energy Value Units
SCF Done: -557.391891874 Eh
Zero-point correction 0.235629 Eh
Thermal correction to Energy 0.248929 Eh
Thermal correction to Enthalpy 0.249873 Eh
Thermal correction to Gibbs Free Energy 0.195592 Eh
Sum of electronic and zero-point Energies -557.156263 Eh
Sum of electronic and thermal Energies -557.142963 Eh
Sum of electronic and thermal Enthalpies -557.142019 Eh
Sum of electronic and thermal Free Energies -557.196300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7352 -1.4049 -0.4754 7.8761

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9861 -71.1702 -80.7183 8.1326 2.5185 3.1629

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