GENERAL INFO

Title: 000222425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO2
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: -672.938796526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8268 -2.0799 0.4062 2.2748

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2107 -79.8311 -93.1080 -10.7434 0.1262 -2.1553

JOB |

Energies

Energy Value Units
SCF Done: -672.938879090 Eh
Zero-point correction 0.287854 Eh
Thermal correction to Energy 0.304738 Eh
Thermal correction to Enthalpy 0.305683 Eh
Thermal correction to Gibbs Free Energy 0.244009 Eh
Sum of electronic and zero-point Energies -672.651025 Eh
Sum of electronic and thermal Energies -672.634141 Eh
Sum of electronic and thermal Enthalpies -672.633197 Eh
Sum of electronic and thermal Free Energies -672.694870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0228 2.0312 0.0455 2.2746

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1544 -81.8119 -93.3640 10.7086 2.2546 0.5365

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