GENERAL INFO

Title: 000019665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15387
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: -574.782433402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7640 2.7054 -1.7003 3.6500

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8923 -95.5864 -72.8384 -11.8484 -2.5380 -0.7368

JOB |

Energies

Energy Value Units
SCF Done: -574.782436594 Eh
Zero-point correction 0.259462 Eh
Thermal correction to Energy 0.274729 Eh
Thermal correction to Enthalpy 0.275673 Eh
Thermal correction to Gibbs Free Energy 0.215091 Eh
Sum of electronic and zero-point Energies -574.522974 Eh
Sum of electronic and thermal Energies -574.507708 Eh
Sum of electronic and thermal Enthalpies -574.506763 Eh
Sum of electronic and thermal Free Energies -574.567345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0846 -2.2032 2.0300 3.6497

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8273 -95.6358 -73.8319 10.9748 -0.0156 5.7103

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