GENERAL INFO

Title: 000145748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -518.188666335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8387 -3.4672 -1.0615 4.6051

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9690 -65.3237 -75.1152 12.9076 3.9605 -0.0620

JOB |

Energies

Energy Value Units
SCF Done: -518.188663745 Eh
Zero-point correction 0.206921 Eh
Thermal correction to Energy 0.218740 Eh
Thermal correction to Enthalpy 0.219685 Eh
Thermal correction to Gibbs Free Energy 0.169291 Eh
Sum of electronic and zero-point Energies -517.981743 Eh
Sum of electronic and thermal Energies -517.969923 Eh
Sum of electronic and thermal Enthalpies -517.968979 Eh
Sum of electronic and thermal Free Energies -518.019373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8271 3.4960 -0.9958 4.6050

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1237 -65.7307 -74.9459 13.1959 -3.8886 -0.0805

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