GENERAL INFO

Title: 000178919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104260
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: -557.371565494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0433 1.9387 1.4009 2.6095

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9840 -81.9929 -73.9750 7.0155 6.2824 5.6163

JOB |

Energies

Energy Value Units
SCF Done: -557.371569569 Eh
Zero-point correction 0.234580 Eh
Thermal correction to Energy 0.248262 Eh
Thermal correction to Enthalpy 0.249206 Eh
Thermal correction to Gibbs Free Energy 0.193312 Eh
Sum of electronic and zero-point Energies -557.136990 Eh
Sum of electronic and thermal Energies -557.123307 Eh
Sum of electronic and thermal Enthalpies -557.122363 Eh
Sum of electronic and thermal Free Energies -557.178258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0243 1.9204 1.4397 2.6096

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3907 -82.5385 -73.7688 6.3138 6.2166 5.2690

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