GENERAL INFO

Title: 000154493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -599.598970532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6818 -3.3205 1.4569 10.3386

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.8828 -71.4770 -74.4253 -11.5405 3.2649 0.4497

JOB |

Energies

Energy Value Units
SCF Done: -599.598993381 Eh
Zero-point correction 0.335895 Eh
Thermal correction to Energy 0.352669 Eh
Thermal correction to Enthalpy 0.353614 Eh
Thermal correction to Gibbs Free Energy 0.290785 Eh
Sum of electronic and zero-point Energies -599.263099 Eh
Sum of electronic and thermal Energies -599.246324 Eh
Sum of electronic and thermal Enthalpies -599.245380 Eh
Sum of electronic and thermal Free Energies -599.308209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7080 -2.9986 0.9708 10.2068

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.1048 -70.7730 -74.4692 -13.4737 3.5465 0.6177

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