GENERAL INFO

Title: 000088410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56505
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: -574.793350548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3077 -0.3907 0.2695 2.3560

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7522 -68.0932 -76.7296 -4.7257 5.9824 -2.4386

JOB |

Energies

Energy Value Units
SCF Done: -574.793357378 Eh
Zero-point correction 0.262926 Eh
Thermal correction to Energy 0.276872 Eh
Thermal correction to Enthalpy 0.277816 Eh
Thermal correction to Gibbs Free Energy 0.220554 Eh
Sum of electronic and zero-point Energies -574.530431 Eh
Sum of electronic and thermal Energies -574.516486 Eh
Sum of electronic and thermal Enthalpies -574.515542 Eh
Sum of electronic and thermal Free Energies -574.572803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3092 0.4034 0.2356 2.3560

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9893 -67.9142 -77.0156 -4.9033 -5.7019 2.0164

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