GENERAL INFO

Title: 000046751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 34 N 2 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -737.034451717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0468 2.5788 1.5372 11.4475

Quadrupole moment

XX YY ZZ XY XZ YZ
74.2382 -76.9846 -90.0868 22.8002 3.6248 1.6664

JOB |

Energies

Energy Value Units
SCF Done: -737.034380911 Eh
Zero-point correction 0.473757 Eh
Thermal correction to Energy 0.496983 Eh
Thermal correction to Enthalpy 0.497927 Eh
Thermal correction to Gibbs Free Energy 0.419370 Eh
Sum of electronic and zero-point Energies -736.560624 Eh
Sum of electronic and thermal Energies -736.537398 Eh
Sum of electronic and thermal Enthalpies -736.536454 Eh
Sum of electronic and thermal Free Energies -736.615011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7209 -2.5704 1.2118 11.0911

Quadrupole moment

XX YY ZZ XY XZ YZ
74.7936 -78.2861 -90.1806 19.0480 -4.2491 -1.1319

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