GENERAL INFO

Title: 000192599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114553
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: -557.389780051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7725 2.3683 0.9252 2.6574

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9695 -80.6413 -79.3940 -0.5358 -1.1243 -2.4346

JOB |

Energies

Energy Value Units
SCF Done: -557.389823590 Eh
Zero-point correction 0.236705 Eh
Thermal correction to Energy 0.248668 Eh
Thermal correction to Enthalpy 0.249612 Eh
Thermal correction to Gibbs Free Energy 0.197801 Eh
Sum of electronic and zero-point Energies -557.153118 Eh
Sum of electronic and thermal Energies -557.141156 Eh
Sum of electronic and thermal Enthalpies -557.140212 Eh
Sum of electronic and thermal Free Energies -557.192022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7981 2.1435 1.3521 2.6570

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8303 -79.7019 -80.5040 -0.1403 -1.4462 -2.6392

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