GENERAL INFO

Title: 000149414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84116
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: -519.263552323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9862 3.2692 2.2689 4.4476

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2375 -70.8416 -74.7513 8.8786 5.2068 -0.6990

JOB |

Energies

Energy Value Units
SCF Done: -519.263558659 Eh
Zero-point correction 0.228405 Eh
Thermal correction to Energy 0.241045 Eh
Thermal correction to Enthalpy 0.241989 Eh
Thermal correction to Gibbs Free Energy 0.189695 Eh
Sum of electronic and zero-point Energies -519.035154 Eh
Sum of electronic and thermal Energies -519.022514 Eh
Sum of electronic and thermal Enthalpies -519.021570 Eh
Sum of electronic and thermal Free Energies -519.073864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9798 2.5276 3.0770 4.4471

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9343 -70.5700 -75.1314 6.9974 7.1201 0.3677

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