GENERAL INFO

Title: 000202065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 N 2 O 1
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: -499.719332148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8975 -3.1449 -2.3496 4.8792

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7100 -76.2830 -69.5895 7.6907 7.6142 -7.9172

JOB |

Energies

Energy Value Units
SCF Done: -499.719364834 Eh
Zero-point correction 0.256166 Eh
Thermal correction to Energy 0.269804 Eh
Thermal correction to Enthalpy 0.270749 Eh
Thermal correction to Gibbs Free Energy 0.216768 Eh
Sum of electronic and zero-point Energies -499.463199 Eh
Sum of electronic and thermal Energies -499.449560 Eh
Sum of electronic and thermal Enthalpies -499.448616 Eh
Sum of electronic and thermal Free Energies -499.502597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3910 0.6567 2.0230 4.8790

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8797 -67.4575 -67.2240 2.7270 8.5208 -0.2693

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