GENERAL INFO

Title: 000059830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -519.343176374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2269 -2.7591 0.6578 3.6061

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5846 -75.8105 -71.6095 -4.0758 2.2305 -2.0932

JOB |

Energies

Energy Value Units
SCF Done: -519.343165429 Eh
Zero-point correction 0.230020 Eh
Thermal correction to Energy 0.242234 Eh
Thermal correction to Enthalpy 0.243178 Eh
Thermal correction to Gibbs Free Energy 0.192433 Eh
Sum of electronic and zero-point Energies -519.113145 Eh
Sum of electronic and thermal Energies -519.100931 Eh
Sum of electronic and thermal Enthalpies -519.099987 Eh
Sum of electronic and thermal Free Energies -519.150732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1996 1.0256 -2.6671 3.6060

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3413 -74.7156 -72.7023 0.7338 -4.2369 2.6103

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