GENERAL INFO

Title: 000037798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 30 N 2 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -771.760673871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9945 -1.8143 2.2835 6.6663

Quadrupole moment

XX YY ZZ XY XZ YZ
119.3899 -87.2265 -90.3054 4.0897 -4.6146 3.4335

JOB |

Energies

Energy Value Units
SCF Done: -771.760688479 Eh
Zero-point correction 0.427825 Eh
Thermal correction to Energy 0.449798 Eh
Thermal correction to Enthalpy 0.450743 Eh
Thermal correction to Gibbs Free Energy 0.375376 Eh
Sum of electronic and zero-point Energies -771.332863 Eh
Sum of electronic and thermal Energies -771.310890 Eh
Sum of electronic and thermal Enthalpies -771.309946 Eh
Sum of electronic and thermal Free Energies -771.385313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7865 1.8567 2.3162 6.5035

Quadrupole moment

XX YY ZZ XY XZ YZ
119.3099 -87.2818 -90.3919 1.2116 3.2882 -3.5020

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