GENERAL INFO

Title: 000139436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -574.791230614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5299 -2.3651 -2.5938 3.8291

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9206 -71.5072 -74.5336 -9.6507 -5.8811 -2.7656

JOB |

Energies

Energy Value Units
SCF Done: -574.791242215 Eh
Zero-point correction 0.262549 Eh
Thermal correction to Energy 0.276306 Eh
Thermal correction to Enthalpy 0.277250 Eh
Thermal correction to Gibbs Free Energy 0.219476 Eh
Sum of electronic and zero-point Energies -574.528693 Eh
Sum of electronic and thermal Energies -574.514936 Eh
Sum of electronic and thermal Enthalpies -574.513992 Eh
Sum of electronic and thermal Free Energies -574.571766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5488 -2.2167 2.7111 3.8292

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8710 -71.1529 -74.8308 9.1697 -6.1963 2.6145

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