GENERAL INFO

Title: 000037983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25199
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: -596.667275300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2520 -0.8083 -2.6813 5.9520

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8066 -84.9448 -85.6700 5.5425 -0.6387 4.2698

JOB |

Energies

Energy Value Units
SCF Done: -596.667243431 Eh
Zero-point correction 0.263738 Eh
Thermal correction to Energy 0.278594 Eh
Thermal correction to Enthalpy 0.279538 Eh
Thermal correction to Gibbs Free Energy 0.220637 Eh
Sum of electronic and zero-point Energies -596.403506 Eh
Sum of electronic and thermal Energies -596.388649 Eh
Sum of electronic and thermal Enthalpies -596.387705 Eh
Sum of electronic and thermal Free Energies -596.446606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2105 -2.4517 1.5050 5.9519

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8441 -80.8544 -89.5904 -3.0380 -5.0214 0.6508

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