GENERAL INFO

Title: 000016168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 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: -611.512235780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3120 4.2390 -0.5914 4.8646

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1642 -79.7196 -87.0384 4.5674 -0.1573 1.0572

JOB |

Energies

Energy Value Units
SCF Done: -611.512239221 Eh
Zero-point correction 0.232257 Eh
Thermal correction to Energy 0.245191 Eh
Thermal correction to Enthalpy 0.246135 Eh
Thermal correction to Gibbs Free Energy 0.191733 Eh
Sum of electronic and zero-point Energies -611.279983 Eh
Sum of electronic and thermal Energies -611.267048 Eh
Sum of electronic and thermal Enthalpies -611.266104 Eh
Sum of electronic and thermal Free Energies -611.320506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3085 4.2612 0.4208 4.8645

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8969 -79.8695 -86.9653 -3.8930 0.3192 -1.3877

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