GENERAL INFO

Title: 000116282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 28 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: -732.454954710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7263 -0.0183 2.9146 11.1153

Quadrupole moment

XX YY ZZ XY XZ YZ
75.4846 -78.3865 -83.6270 -10.5723 10.0898 1.1789

JOB |

Energies

Energy Value Units
SCF Done: -732.454971758 Eh
Zero-point correction 0.402545 Eh
Thermal correction to Energy 0.421584 Eh
Thermal correction to Enthalpy 0.422528 Eh
Thermal correction to Gibbs Free Energy 0.354819 Eh
Sum of electronic and zero-point Energies -732.052426 Eh
Sum of electronic and thermal Energies -732.033388 Eh
Sum of electronic and thermal Enthalpies -732.032444 Eh
Sum of electronic and thermal Free Energies -732.100153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9855 -0.3845 2.5185 10.3054

Quadrupole moment

XX YY ZZ XY XZ YZ
74.0215 -78.6374 -83.7176 -8.1862 11.4561 1.2213

Report data Creative Commons License
This HTML file Creative Commons License