GENERAL INFO

Title: 000100841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 30 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: -717.353394212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4562 1.3509 -0.8424 8.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5506 -85.4746 -94.9364 7.8374 0.0926 -0.1158

JOB |

Energies

Energy Value Units
SCF Done: -717.353053616 Eh
Zero-point correction 0.419972 Eh
Thermal correction to Energy 0.440657 Eh
Thermal correction to Enthalpy 0.441601 Eh
Thermal correction to Gibbs Free Energy 0.369054 Eh
Sum of electronic and zero-point Energies -716.933082 Eh
Sum of electronic and thermal Energies -716.912397 Eh
Sum of electronic and thermal Enthalpies -716.911453 Eh
Sum of electronic and thermal Free Energies -716.983999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5322 -1.3880 -0.6233 8.6668

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5208 -85.4360 -94.7902 8.2756 -0.8456 0.8962

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