GENERAL INFO

Title: 000043767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28101
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: -574.781059060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2254 3.0852 -0.9090 3.9111

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9353 -88.2643 -68.7163 11.4209 -0.9816 1.7770

JOB |

Energies

Energy Value Units
SCF Done: -574.781044258 Eh
Zero-point correction 0.258103 Eh
Thermal correction to Energy 0.273238 Eh
Thermal correction to Enthalpy 0.274182 Eh
Thermal correction to Gibbs Free Energy 0.215634 Eh
Sum of electronic and zero-point Energies -574.522941 Eh
Sum of electronic and thermal Energies -574.507806 Eh
Sum of electronic and thermal Enthalpies -574.506862 Eh
Sum of electronic and thermal Free Energies -574.565410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9993 -2.8739 1.7438 3.9112

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6581 -84.5359 -71.0637 -10.8841 4.0501 6.2536

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