GENERAL INFO

Title: 000060274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37284
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: -771.751921682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9585 -2.9501 -2.8145 6.4196

Quadrupole moment

XX YY ZZ XY XZ YZ
105.7954 -87.4184 -91.0763 -7.8003 2.9277 -0.9715

JOB |

Energies

Energy Value Units
SCF Done: -771.751912755 Eh
Zero-point correction 0.426423 Eh
Thermal correction to Energy 0.447418 Eh
Thermal correction to Enthalpy 0.448362 Eh
Thermal correction to Gibbs Free Energy 0.377859 Eh
Sum of electronic and zero-point Energies -771.325489 Eh
Sum of electronic and thermal Energies -771.304495 Eh
Sum of electronic and thermal Enthalpies -771.303551 Eh
Sum of electronic and thermal Free Energies -771.374054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7702 4.2012 -0.0387 6.3566

Quadrupole moment

XX YY ZZ XY XZ YZ
105.8018 -90.6015 -87.9853 5.1169 -0.3686 -0.0434

Report data Creative Commons License
This HTML file Creative Commons License