GENERAL INFO

Title: 000046967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -519.686652175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3094 1.3168 0.0593 6.4456

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.6139 -60.0616 -68.3979 3.1188 3.2380 1.4644

JOB |

Energies

Energy Value Units
SCF Done: -519.686671176 Eh
Zero-point correction 0.243473 Eh
Thermal correction to Energy 0.256115 Eh
Thermal correction to Enthalpy 0.257059 Eh
Thermal correction to Gibbs Free Energy 0.205072 Eh
Sum of electronic and zero-point Energies -519.443198 Eh
Sum of electronic and thermal Energies -519.430557 Eh
Sum of electronic and thermal Enthalpies -519.429612 Eh
Sum of electronic and thermal Free Energies -519.481599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0946 1.1673 0.0150 6.2054

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.7728 -59.1468 -68.7877 5.9985 0.0909 -0.0214

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