GENERAL INFO

Title: 000142945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75992
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: -595.670096478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5318 -0.0297 2.6582 6.1374

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1700 -77.2876 -80.8297 0.8112 -11.6941 -0.6910

JOB |

Energies

Energy Value Units
SCF Done: -595.670055257 Eh
Zero-point correction 0.252535 Eh
Thermal correction to Energy 0.268495 Eh
Thermal correction to Enthalpy 0.269440 Eh
Thermal correction to Gibbs Free Energy 0.206794 Eh
Sum of electronic and zero-point Energies -595.417520 Eh
Sum of electronic and thermal Energies -595.401560 Eh
Sum of electronic and thermal Enthalpies -595.400616 Eh
Sum of electronic and thermal Free Energies -595.463262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6224 0.3112 2.4415 6.1375

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7233 -76.9175 -80.4702 1.7733 11.2796 0.5387

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