GENERAL INFO

Title: 000041728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -596.646844572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2809 0.1429 -1.2780 1.8151

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6606 -81.8607 -84.8382 -3.8346 -4.0237 1.1800

JOB |

Energies

Energy Value Units
SCF Done: -596.646815576 Eh
Zero-point correction 0.265569 Eh
Thermal correction to Energy 0.279244 Eh
Thermal correction to Enthalpy 0.280189 Eh
Thermal correction to Gibbs Free Energy 0.226399 Eh
Sum of electronic and zero-point Energies -596.381247 Eh
Sum of electronic and thermal Energies -596.367571 Eh
Sum of electronic and thermal Enthalpies -596.366627 Eh
Sum of electronic and thermal Free Energies -596.420417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2824 -0.1439 -1.2765 1.8152

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4850 -82.0156 -84.8498 -3.7405 4.0958 -1.1592

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