GENERAL INFO

Title: 000109744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 1 O 2
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: -595.699948686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5107 2.8191 0.2503 5.3251

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5881 -80.2776 -80.6050 -5.7580 0.2202 -0.0362

JOB |

Energies

Energy Value Units
SCF Done: -595.699916221 Eh
Zero-point correction 0.255328 Eh
Thermal correction to Energy 0.269849 Eh
Thermal correction to Enthalpy 0.270793 Eh
Thermal correction to Gibbs Free Energy 0.215888 Eh
Sum of electronic and zero-point Energies -595.444588 Eh
Sum of electronic and thermal Energies -595.430067 Eh
Sum of electronic and thermal Enthalpies -595.429123 Eh
Sum of electronic and thermal Free Energies -595.484029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4939 -2.8571 0.0448 5.3254

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7102 -80.6457 -80.6273 6.0086 -0.2490 0.4430

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