GENERAL INFO

Title: 000048686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30143
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: -519.700828750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1038 1.2319 -0.0191 5.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.0106 -60.3756 -68.6860 -0.5065 0.3955 -0.0555

JOB |

Energies

Energy Value Units
SCF Done: -519.700827285 Eh
Zero-point correction 0.242582 Eh
Thermal correction to Energy 0.255597 Eh
Thermal correction to Enthalpy 0.256541 Eh
Thermal correction to Gibbs Free Energy 0.203447 Eh
Sum of electronic and zero-point Energies -519.458245 Eh
Sum of electronic and thermal Energies -519.445230 Eh
Sum of electronic and thermal Enthalpies -519.444286 Eh
Sum of electronic and thermal Free Energies -519.497381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6536 -1.2581 0.0133 4.8206

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.9008 -60.3821 -68.6901 -1.0722 -0.0275 -0.0051

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